{
    "coordinate_units": "angstrom",
    "document": {
        "atoms": [
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "b36e72cd36064567a1e5064768e87bfa",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "N",
                "position": [
                    0.030895475797068042,
                    0.20932412045187174,
                    0.1444322106202186
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "1add89369e6f431db0c380c0e7f629d9",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 1
                },
                "name": "CA",
                "position": [
                    1.43525875404937,
                    0.28127178262007746,
                    -0.2834178833892567
                ],
                "radical": 0,
                "stereo": "S"
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "6cc50e5edff44989bf3b4921ed07362a",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "CB",
                "position": [
                    1.6659024453172082,
                    -0.6787227023711497,
                    -1.445329375384164
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "5327b52fbb33484d9638ac7238d1dc6e",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "C",
                "position": [
                    1.598746597377425,
                    1.738934079044786,
                    -0.761314671672677
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "aefe3e7627314e97a38d48fc4ef79808",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "O",
                "position": [
                    0.6026324130266711,
                    2.3833292769908767,
                    -1.1254644561351832
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "0471980898e24971b2d9918a7ed39cdb",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HN1",
                "position": [
                    -0.5621662128500178,
                    0.9522030052955229,
                    -0.21848597061967634
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "92ba8e9fd00b425cbb1cdcb07e9c154a",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "C",
                "position": [
                    -0.5239044963853687,
                    -0.8362043129589201,
                    0.829058136070605
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "ff9015eb4bfa4ae0869241e510895bc4",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCA1",
                "position": [
                    2.0799311611542697,
                    0.057131941634000476,
                    0.5715486773389846
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "6fab637c425b483b9d873e66b35c49e7",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCB1",
                "position": [
                    2.7131289608554106,
                    -0.7138347017038856,
                    -1.746540348105963
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "7815311c61ec4714baf25903d745655e",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCB2",
                "position": [
                    1.3531656637146898,
                    -1.6970744491135301,
                    -1.1907301632254377
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "2b594b9733c149cf99898ae2a031dc80",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCB3",
                "position": [
                    1.0906889898245529,
                    -0.37276279619291214,
                    -2.3273698770679774
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "dd94a1ff4f024fcb8ab634a72071fbd9",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "N",
                "position": [
                    2.8009232428407076,
                    2.346539306914272,
                    -0.8643947783228177
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "01a30d31e8a94fc5bfef59aa8fd0bd69",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 1
                },
                "name": "CA",
                "position": [
                    4.12138914027968,
                    2.031492617806057,
                    -0.2878550737135558
                ],
                "radical": 0,
                "stereo": "S"
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "9358c7bea38e4ba2a1baa98181af4968",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "CB",
                "position": [
                    4.9862117975306735,
                    1.2828959242633249,
                    -1.3159875465556055
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "fea6ff090bc148288a4bd87fed34b1da",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "CG",
                "position": [
                    5.364621366663334,
                    -0.12680306092439345,
                    -0.8650488503995302
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "a1db151311ab4a42b7d49cd31c045fec",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "CD",
                "position": [
                    6.428308209550389,
                    -0.18487020698779114,
                    0.22852197924320725
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "ec1a4a38db8e4ee5985237ddfd5506f9",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "OE1",
                "position": [
                    6.69704807135693,
                    0.9177528513771708,
                    0.7841212527994544
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": -1,
                "ghost": false,
                "id": "5d225c7cf4a84ae4b8065f5c3fbe1ac7",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "OE2",
                "position": [
                    6.893618228411671,
                    -1.3330722179513192,
                    0.4524659840616399
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "6664b3fa738a4cca9969786d50d0f821",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "C",
                "position": [
                    4.737393921799789,
                    3.4256095783001848,
                    0.03672732026097789
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "363757a36f0e48d1a34e0ae1c6bcf145",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "O",
                "position": [
                    4.191417677787671,
                    4.473413937301519,
                    -0.32631017023926273
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "626b5b710c91420d877381c8b5288125",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HN1",
                "position": [
                    2.716746678079952,
                    3.3178906607549674,
                    -1.1566912400466025
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "2a68def1136c4d02848bd6f727b1f7c0",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCA1",
                "position": [
                    3.9738574032868845,
                    1.4820303232619503,
                    0.6471177987429623
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "e61deba3e9994b51a8a437da227fe6b4",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCB1",
                "position": [
                    4.450014221567822,
                    1.2038102417331578,
                    -2.2699316121879543
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "84cde320e6354d6eb35202e9305d0000",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCB2",
                "position": [
                    5.904807445530454,
                    1.841464026308455,
                    -1.5389401850127526
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "0f74ddc393a04a56a7357c912300c7ac",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCG1",
                "position": [
                    5.744532523635512,
                    -0.6787835259598779,
                    -1.7333585330254928
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "3e92fad3214b4e73b025daba7953fb91",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "HCG2",
                "position": [
                    4.4854239748602405,
                    -0.663796065765133,
                    -0.4966709057203707
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "e4ad4001433948c49029d5ff0c457fe0",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "CH3",
                "position": [
                    -2.0153137364890883,
                    -0.7061750714474987,
                    0.9834545963249175
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "c9ab50b2504f4bd5988e2d77b69daba5",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "O",
                "position": [
                    0.10197950538270037,
                    -1.802989178914714,
                    1.243680213323525
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "d8c0abb173f44261838cada020914c2f",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H1",
                "position": [
                    -2.4966637782117527,
                    -0.9730468093714201,
                    0.038567049354205095
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "3805c481282743fa89c30c2e11b29a4b",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H2",
                "position": [
                    -2.3664620154059826,
                    -1.3776182068740277,
                    1.7706316210320958
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "d515c421bbac48d48a3019e7825f7702",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H3",
                "position": [
                    -2.2862923693271004,
                    0.3183126334457791,
                    1.2545274720715038
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "7b18ff65dd984ba6a06168422642a382",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "N",
                "position": [
                    5.92143516996221,
                    3.416510294305398,
                    0.7273186930736236
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "bee38670b9f0486896be033d641c66e5",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "CH3",
                "position": [
                    6.685455088137605,
                    4.617290304413654,
                    0.9228293168803602
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "5ff273c1697440cbb8e72dfeb7168b7b",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H1",
                "position": [
                    6.385320456015724,
                    2.494278990993893,
                    0.8505535278588653
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "8969b8bdb8904f3ba8e67dfafefdd674",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H2",
                "position": [
                    7.163112028322579,
                    4.888492458003863,
                    -0.02336703526555607
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "d8311b107b8a47309a2de4cf8c6afcf9",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H3",
                "position": [
                    7.446650178306903,
                    4.439354524423163,
                    1.6849453298917787
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "efc08923335a478c8ffb5420119e19a1",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "H4",
                "position": [
                    6.0293772095852525,
                    5.435594762378235,
                    1.2347006522767325
                ],
                "radical": 0,
                "stereo": ""
            }
        ],
        "bonds": [
            {
                "a": "b36e72cd36064567a1e5064768e87bfa",
                "b": "1add89369e6f431db0c380c0e7f629d9",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "1add89369e6f431db0c380c0e7f629d9",
                "b": "6cc50e5edff44989bf3b4921ed07362a",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "1add89369e6f431db0c380c0e7f629d9",
                "b": "5327b52fbb33484d9638ac7238d1dc6e",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "5327b52fbb33484d9638ac7238d1dc6e",
                "b": "aefe3e7627314e97a38d48fc4ef79808",
                "kind": "double",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "b36e72cd36064567a1e5064768e87bfa",
                "b": "0471980898e24971b2d9918a7ed39cdb",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "1add89369e6f431db0c380c0e7f629d9",
                "b": "ff9015eb4bfa4ae0869241e510895bc4",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "6cc50e5edff44989bf3b4921ed07362a",
                "b": "6fab637c425b483b9d873e66b35c49e7",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "6cc50e5edff44989bf3b4921ed07362a",
                "b": "7815311c61ec4714baf25903d745655e",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "6cc50e5edff44989bf3b4921ed07362a",
                "b": "2b594b9733c149cf99898ae2a031dc80",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "dd94a1ff4f024fcb8ab634a72071fbd9",
                "b": "01a30d31e8a94fc5bfef59aa8fd0bd69",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "01a30d31e8a94fc5bfef59aa8fd0bd69",
                "b": "9358c7bea38e4ba2a1baa98181af4968",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "9358c7bea38e4ba2a1baa98181af4968",
                "b": "fea6ff090bc148288a4bd87fed34b1da",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "fea6ff090bc148288a4bd87fed34b1da",
                "b": "a1db151311ab4a42b7d49cd31c045fec",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "a1db151311ab4a42b7d49cd31c045fec",
                "b": "ec1a4a38db8e4ee5985237ddfd5506f9",
                "kind": "double",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "a1db151311ab4a42b7d49cd31c045fec",
                "b": "5d225c7cf4a84ae4b8065f5c3fbe1ac7",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "01a30d31e8a94fc5bfef59aa8fd0bd69",
                "b": "6664b3fa738a4cca9969786d50d0f821",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "6664b3fa738a4cca9969786d50d0f821",
                "b": "363757a36f0e48d1a34e0ae1c6bcf145",
                "kind": "double",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "dd94a1ff4f024fcb8ab634a72071fbd9",
                "b": "626b5b710c91420d877381c8b5288125",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "01a30d31e8a94fc5bfef59aa8fd0bd69",
                "b": "2a68def1136c4d02848bd6f727b1f7c0",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "9358c7bea38e4ba2a1baa98181af4968",
                "b": "e61deba3e9994b51a8a437da227fe6b4",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "9358c7bea38e4ba2a1baa98181af4968",
                "b": "84cde320e6354d6eb35202e9305d0000",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "fea6ff090bc148288a4bd87fed34b1da",
                "b": "0f74ddc393a04a56a7357c912300c7ac",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "fea6ff090bc148288a4bd87fed34b1da",
                "b": "3e92fad3214b4e73b025daba7953fb91",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "e4ad4001433948c49029d5ff0c457fe0",
                "b": "92ba8e9fd00b425cbb1cdcb07e9c154a",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "92ba8e9fd00b425cbb1cdcb07e9c154a",
                "b": "c9ab50b2504f4bd5988e2d77b69daba5",
                "kind": "double",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "e4ad4001433948c49029d5ff0c457fe0",
                "b": "d8c0abb173f44261838cada020914c2f",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "e4ad4001433948c49029d5ff0c457fe0",
                "b": "3805c481282743fa89c30c2e11b29a4b",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "e4ad4001433948c49029d5ff0c457fe0",
                "b": "d515c421bbac48d48a3019e7825f7702",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "b36e72cd36064567a1e5064768e87bfa",
                "b": "92ba8e9fd00b425cbb1cdcb07e9c154a",
                "kind": "single",
                "source": "explicit",
                "stereo": ""
            },
            {
                "a": "7b18ff65dd984ba6a06168422642a382",
                "b": "bee38670b9f0486896be033d641c66e5",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "7b18ff65dd984ba6a06168422642a382",
                "b": "5ff273c1697440cbb8e72dfeb7168b7b",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "bee38670b9f0486896be033d641c66e5",
                "b": "8969b8bdb8904f3ba8e67dfafefdd674",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "bee38670b9f0486896be033d641c66e5",
                "b": "d8311b107b8a47309a2de4cf8c6afcf9",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "bee38670b9f0486896be033d641c66e5",
                "b": "efc08923335a478c8ffb5420119e19a1",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "6664b3fa738a4cca9969786d50d0f821",
                "b": "7b18ff65dd984ba6a06168422642a382",
                "kind": "single",
                "source": "explicit",
                "stereo": ""
            },
            {
                "a": "5327b52fbb33484d9638ac7238d1dc6e",
                "b": "dd94a1ff4f024fcb8ab634a72071fbd9",
                "kind": "single",
                "source": "explicit",
                "stereo": ""
            }
        ],
        "centers": [],
        "chains": {
            "680ebf0263bf4efa9c6a321fafcaa8c3": [
                "dd4c3012eab642e692724f2993d516e9",
                "4b1348cb0196411686509c33848163db",
                "af700700632d483f8bab13588926b875",
                "ae10acb39f0749fe9b1aed2f9899e428"
            ]
        },
        "charge": -1,
        "id": "81e8debe85b14a52889331a91e1c2b2e",
        "metadata": {
            "accept_2d": true,
            "molforma_energy": -20.13945985098364,
            "molforma_force_field": "MMFF94"
        },
        "multiplicity": 1,
        "nwchem": {
            "basis": "sto-3g",
            "basis_functions": "auto",
            "basis_overrides": {},
            "bsse": false,
            "cc_maxiter": 50,
            "constraints": [],
            "dielectric": 78.4,
            "dispersion": "none",
            "extra_input": "",
            "extra_tasks": "",
            "followup": false,
            "followup_basis": "def2-tzvp",
            "followup_dispersion": "none",
            "followup_functional": "b3lyp",
            "followup_method": "dft",
            "freeze_core": false,
            "functional": "b3lyp",
            "geometry_units": "angstrom",
            "grid": "fine",
            "include_point_charges": false,
            "irc_points": 30,
            "irc_stride": 0.1,
            "memory_mb": 1024,
            "method": "hf",
            "numerical_frequencies": false,
            "opt_convergence": "default",
            "opt_maxiter": 100,
            "prop_esp": false,
            "prop_mulliken": false,
            "prop_nmr": false,
            "prop_polarizability": false,
            "reference": "auto",
            "relativistic": "none",
            "ri_j": false,
            "scan_atoms": [],
            "scan_end": 2,
            "scan_relaxed": true,
            "scan_start": 1,
            "scan_steps": 6,
            "scf_convergence": "tight",
            "scf_maxiter": 100,
            "solvent": "none",
            "solvent_name": "dielectric",
            "start": "molforma",
            "task": "energy",
            "tddft": false,
            "tddft_roots": 10,
            "tddft_tda": false,
            "tddft_triplets": false,
            "title": "ACE-Ala-Glu-NME",
            "xc_custom": ""
        },
        "parts": [
            {
                "atoms": [
                    "b36e72cd36064567a1e5064768e87bfa",
                    "1add89369e6f431db0c380c0e7f629d9",
                    "6cc50e5edff44989bf3b4921ed07362a",
                    "5327b52fbb33484d9638ac7238d1dc6e",
                    "aefe3e7627314e97a38d48fc4ef79808",
                    "0471980898e24971b2d9918a7ed39cdb",
                    "ff9015eb4bfa4ae0869241e510895bc4",
                    "6fab637c425b483b9d873e66b35c49e7",
                    "7815311c61ec4714baf25903d745655e",
                    "2b594b9733c149cf99898ae2a031dc80"
                ],
                "connections": [
                    "b36e72cd36064567a1e5064768e87bfa",
                    "5327b52fbb33484d9638ac7238d1dc6e"
                ],
                "id": "764165c47e544a6986e69d6ae9da2298",
                "metadata": {
                    "category": "amino",
                    "name_en": "Alanine",
                    "name_ja": "アラニン"
                },
                "template": "amino:ALA:default"
            },
            {
                "atoms": [
                    "dd94a1ff4f024fcb8ab634a72071fbd9",
                    "01a30d31e8a94fc5bfef59aa8fd0bd69",
                    "9358c7bea38e4ba2a1baa98181af4968",
                    "fea6ff090bc148288a4bd87fed34b1da",
                    "a1db151311ab4a42b7d49cd31c045fec",
                    "ec1a4a38db8e4ee5985237ddfd5506f9",
                    "5d225c7cf4a84ae4b8065f5c3fbe1ac7",
                    "6664b3fa738a4cca9969786d50d0f821",
                    "363757a36f0e48d1a34e0ae1c6bcf145",
                    "626b5b710c91420d877381c8b5288125",
                    "2a68def1136c4d02848bd6f727b1f7c0",
                    "e61deba3e9994b51a8a437da227fe6b4",
                    "84cde320e6354d6eb35202e9305d0000",
                    "0f74ddc393a04a56a7357c912300c7ac",
                    "3e92fad3214b4e73b025daba7953fb91"
                ],
                "connections": [
                    "dd94a1ff4f024fcb8ab634a72071fbd9",
                    "6664b3fa738a4cca9969786d50d0f821"
                ],
                "id": "31cbb2ba67f9446abb8c5bcfd0ec8316",
                "metadata": {
                    "category": "amino",
                    "name_en": "Glutamate",
                    "name_ja": "グルタミン酸"
                },
                "template": "amino:GLU:default"
            },
            {
                "atoms": [
                    "e4ad4001433948c49029d5ff0c457fe0",
                    "92ba8e9fd00b425cbb1cdcb07e9c154a",
                    "c9ab50b2504f4bd5988e2d77b69daba5",
                    "d8c0abb173f44261838cada020914c2f",
                    "3805c481282743fa89c30c2e11b29a4b",
                    "d515c421bbac48d48a3019e7825f7702"
                ],
                "connections": [
                    "92ba8e9fd00b425cbb1cdcb07e9c154a"
                ],
                "id": "f4d40ede4556476db99637845ec7c9dd",
                "metadata": {
                    "category": "substituent",
                    "name_en": "Acetyl –C(=O)CH3",
                    "name_ja": "アセチル –C(=O)CH3"
                },
                "template": "substituent:acetyl"
            },
            {
                "atoms": [
                    "7b18ff65dd984ba6a06168422642a382",
                    "bee38670b9f0486896be033d641c66e5",
                    "5ff273c1697440cbb8e72dfeb7168b7b",
                    "8969b8bdb8904f3ba8e67dfafefdd674",
                    "d8311b107b8a47309a2de4cf8c6afcf9",
                    "efc08923335a478c8ffb5420119e19a1"
                ],
                "connections": [
                    "7b18ff65dd984ba6a06168422642a382"
                ],
                "id": "525313af4ed74c17a32059ecadba66ba",
                "metadata": {
                    "category": "cap",
                    "name_en": "NME cap",
                    "name_ja": "NMEキャップ"
                },
                "template": "cap:NME"
            }
        ],
        "point_charges": [],
        "residues": [
            {
                "atoms": {
                    "C": "5327b52fbb33484d9638ac7238d1dc6e",
                    "CA": "1add89369e6f431db0c380c0e7f629d9",
                    "CB": "6cc50e5edff44989bf3b4921ed07362a",
                    "HCA1": "ff9015eb4bfa4ae0869241e510895bc4",
                    "HCB1": "6fab637c425b483b9d873e66b35c49e7",
                    "HCB2": "7815311c61ec4714baf25903d745655e",
                    "HCB3": "2b594b9733c149cf99898ae2a031dc80",
                    "HN1": "0471980898e24971b2d9918a7ed39cdb",
                    "N": "b36e72cd36064567a1e5064768e87bfa",
                    "O": "aefe3e7627314e97a38d48fc4ef79808"
                },
                "c_terminal": "internal",
                "chain": "680ebf0263bf4efa9c6a321fafcaa8c3",
                "chirality": "L",
                "code": "ALA",
                "id": "4b1348cb0196411686509c33848163db",
                "insertion_code": "",
                "matched": true,
                "metadata": {},
                "modified": false,
                "n_terminal": "ACE",
                "number": 1,
                "state": "default"
            },
            {
                "atoms": {
                    "C": "6664b3fa738a4cca9969786d50d0f821",
                    "CA": "01a30d31e8a94fc5bfef59aa8fd0bd69",
                    "CB": "9358c7bea38e4ba2a1baa98181af4968",
                    "CD": "a1db151311ab4a42b7d49cd31c045fec",
                    "CG": "fea6ff090bc148288a4bd87fed34b1da",
                    "HCA1": "2a68def1136c4d02848bd6f727b1f7c0",
                    "HCB1": "e61deba3e9994b51a8a437da227fe6b4",
                    "HCB2": "84cde320e6354d6eb35202e9305d0000",
                    "HCG1": "0f74ddc393a04a56a7357c912300c7ac",
                    "HCG2": "3e92fad3214b4e73b025daba7953fb91",
                    "HN1": "626b5b710c91420d877381c8b5288125",
                    "N": "dd94a1ff4f024fcb8ab634a72071fbd9",
                    "O": "363757a36f0e48d1a34e0ae1c6bcf145",
                    "OE1": "ec1a4a38db8e4ee5985237ddfd5506f9",
                    "OE2": "5d225c7cf4a84ae4b8065f5c3fbe1ac7"
                },
                "c_terminal": "NME",
                "chain": "680ebf0263bf4efa9c6a321fafcaa8c3",
                "chirality": "L",
                "code": "GLU",
                "id": "af700700632d483f8bab13588926b875",
                "insertion_code": "",
                "matched": true,
                "metadata": {},
                "modified": false,
                "n_terminal": "internal",
                "number": 3,
                "state": "default"
            },
            {
                "atoms": {
                    "C": "92ba8e9fd00b425cbb1cdcb07e9c154a",
                    "CH3": "e4ad4001433948c49029d5ff0c457fe0",
                    "H1": "d8c0abb173f44261838cada020914c2f",
                    "H2": "3805c481282743fa89c30c2e11b29a4b",
                    "H3": "d515c421bbac48d48a3019e7825f7702",
                    "O": "c9ab50b2504f4bd5988e2d77b69daba5"
                },
                "c_terminal": "internal",
                "chain": "680ebf0263bf4efa9c6a321fafcaa8c3",
                "chirality": "",
                "code": "ACE",
                "id": "dd4c3012eab642e692724f2993d516e9",
                "insertion_code": "",
                "matched": true,
                "metadata": {},
                "modified": false,
                "n_terminal": "internal",
                "number": 0,
                "state": "default"
            },
            {
                "atoms": {
                    "CH3": "bee38670b9f0486896be033d641c66e5",
                    "H1": "5ff273c1697440cbb8e72dfeb7168b7b",
                    "H2": "8969b8bdb8904f3ba8e67dfafefdd674",
                    "H3": "d8311b107b8a47309a2de4cf8c6afcf9",
                    "H4": "efc08923335a478c8ffb5420119e19a1",
                    "N": "7b18ff65dd984ba6a06168422642a382"
                },
                "c_terminal": "internal",
                "chain": "680ebf0263bf4efa9c6a321fafcaa8c3",
                "chirality": "",
                "code": "NME",
                "id": "ae10acb39f0749fe9b1aed2f9899e428",
                "insertion_code": "",
                "matched": true,
                "metadata": {},
                "modified": false,
                "n_terminal": "internal",
                "number": 4,
                "state": "default"
            }
        ],
        "units": "angstrom"
    },
    "format": "molforma-project",
    "version": 1
}
