PC-Compounds ::= { { id { id cid 56642930 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { br, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 20, 15, 18, 13, 15, 6, 11, 33, 8, 9, 10, 11, 12, 13, 15, 12, 34, 16, 17, 35, 36, 14, 20, 21, 22, 37, 23, 38, 19, 39, 40, 25, 26, 27, 28, 41, 24, 42, 24, 43, 44, 30, 45, 31, 46, 29, 47, 29, 48, 49, 32, 50, 32, 51, 52 }, order { single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 9, right 8, rtop 15, rbottom 13, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -37455, 10, -4 }, { -20925, 10, -4 }, { -5447, 10, -4 }, { -4183, 10, -4 }, { 19423, 10, -4 }, { 12344, 10, -4 }, { 4084, 10, -3 }, { -1024, 10, -4 }, { 20437, 10, -4 }, { 55489, 10, -4 }, { 33136, 10, -4 }, { 33859, 10, -4 }, { -6991, 10, -4 }, { -14967, 10, -4 }, { -8537, 10, -4 }, { 62101, 10, -4 }, { 62728, 10, -4 }, { -29512, 10, -4 }, { -42698, 10, -4 }, { -28373, 10, -4 }, { -864, 10, -3 }, { 75955, 10, -4 }, { 7658, 10, -3 }, { 83195, 10, -4 }, { -52975, 10, -4 }, { -44678, 10, -4 }, { -35452, 10, -4 }, { -1572, 10, -3 }, { -29126, 10, -4 }, { -65234, 10, -4 }, { -56937, 10, -4 }, { -67215, 10, -4 }, { 14438, 10, -4 }, { 16212, 10, -4 }, { 37014, 10, -4 }, { 398, 10, -2 }, { 56619, 10, -4 }, { 57767, 10, -4 }, { -24868, 10, -4 }, { -30967, 10, -4 }, { 1815, 10, -4 }, { 81105, 10, -4 }, { 82221, 10, -4 }, { 93981, 10, -4 }, { -51541, 10, -4 }, { -36738, 10, -4 }, { -45906, 10, -4 }, { -10791, 10, -4 }, { -34637, 10, -4 }, { -73231, 10, -4 }, { -58478, 10, -4 }, { -76758, 10, -4 } }, y { { 12919, 10, -4 }, { -10535, 10, -4 }, { 10638, 10, -4 }, { -12281, 10, -4 }, { -9742, 10, -4 }, { -642, 10, -4 }, { -3009, 10, -4 }, { 557, 10, -4 }, { 7954, 10, -4 }, { -4736, 10, -4 }, { -10795, 10, -4 }, { 6807, 10, -4 }, { 10908, 10, -4 }, { 21792, 10, -4 }, { -8181, 10, -4 }, { -827, 10, -3 }, { -2836, 10, -4 }, { -1863, 10, -3 }, { -20276, 10, -4 }, { 23897, 10, -4 }, { 30074, 10, -4 }, { -9903, 10, -4 }, { -4468, 10, -4 }, { -8002, 10, -4 }, { -11125, 10, -4 }, { -30957, 10, -4 }, { 34284, 10, -4 }, { 40462, 10, -4 }, { 42568, 10, -4 }, { -12654, 10, -4 }, { -32486, 10, -4 }, { -23334, 10, -4 }, { -16055, 10, -4 }, { 1578, 10, -3 }, { -18486, 10, -4 }, { 13353, 10, -4 }, { -9827, 10, -4 }, { -26, 10, -4 }, { -28426, 10, -4 }, { -13854, 10, -4 }, { 28651, 10, -4 }, { -12662, 10, -4 }, { -2976, 10, -4 }, { -9272, 10, -4 }, { -2744, 10, -4 }, { -38138, 10, -4 }, { 36078, 10, -4 }, { 4692, 10, -3 }, { 50657, 10, -4 }, { -5519, 10, -4 }, { -40797, 10, -4 }, { -24519, 10, -4 } }, z { { 18603, 10, -4 }, { -4222, 10, -4 }, { 21134, 10, -4 }, { -19978, 10, -4 }, { -7446, 10, -4 }, { 238, 10, -4 }, { 826, 10, -4 }, { 41, 10, -4 }, { 8934, 10, -4 }, { 817, 10, -4 }, { -7062, 10, -4 }, { 9186, 10, -4 }, { 8964, 10, -4 }, { 2845, 10, -4 }, { -9319, 10, -4 }, { 12579, 10, -4 }, { -10952, 10, -4 }, { -12319, 10, -4 }, { -5349, 10, -4 }, { 607, 10, -3 }, { -6425, 10, -4 }, { 12571, 10, -4 }, { -10961, 10, -4 }, { 801, 10, -4 }, { -7622, 10, -4 }, { 3402, 10, -4 }, { 25, 10, -4 }, { -12471, 10, -4 }, { -9246, 10, -4 }, { -1146, 10, -4 }, { 9879, 10, -4 }, { 7605, 10, -4 }, { -1359, 10, -3 }, { 15096, 10, -4 }, { -13639, 10, -4 }, { 15486, 10, -4 }, { 21839, 10, -4 }, { -20212, 10, -4 }, { -13999, 10, -4 }, { -22089, 10, -4 }, { -9033, 10, -4 }, { 21727, 10, -4 }, { -20122, 10, -4 }, { 794, 10, -4 }, { -14392, 10, -4 }, { 5272, 10, -4 }, { 2407, 10, -4 }, { -19679, 10, -4 }, { -13953, 10, -4 }, { -2905, 10, -4 }, { 16699, 10, -4 }, { 12653, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 111212, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18193275196443178686", "10190108 129 18411709798175792019", "10290309 65 17845376557434747622", "10411042 1 18337110193842267343", "105312 117 18126280848976720836", "11101153 10 18261961855429002900", "11456790 92 17773331209250725739", "12107698 1 18334294284223286620", "12166972 35 17604148232915771118", "12422481 6 17988360481352416497", "12788726 201 18334005078015371275", "13540713 4 17843976853293849318", "13673619 4 18202282537056644856", "13782708 43 18272651251443909274", "13947934 56 18262790775816768034", "14068700 675 18186802516922581796", "14294032 229 18265342711285945676", "14675019 173 18335701693719993797", "14856354 85 18336270119002642591", "15276724 80 18200588232820406700", "15444296 121 18261399979491179467", "15876981 60 18113626663656598572", "16087824 20 18337388233410371405", "16090146 7 16877954836365344418", "16992752 21 18335994155011622750", "17686467 74 18337105770195277544", "18608769 82 18343864429036196378", "21639891 77 18272082781935858168", "21792961 116 18187354429385558951", "21927370 108 18334870436932303075", "22182313 1 17417540116135216206", "23559900 14 17274525561343727928", "23569914 152 12615796903081969842", "23576562 1 18334866013465077252", "249057 25 17821738230416523332", "25223398 141 18412257324806480244", "25269216 80 18337689559467059270", "350125 39 18131068268653641488", "3552219 110 18200609110244911320", "4280585 95 18408041823580784057", "4409770 3 18339349791754150421", "469060 322 18336558157137020785", "504843 32 18046335345694274437", "5080951 261 18201141170687608865", "513202 73 18410296912801445619", "5219985 9 18338515347790275199", "5969126 39 18408886243614477553", "6009941 240 18113613491899093415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6419, 10, -1 }, { 1967, 10, -2 }, { 427, 10, -2 }, { 15, 10, -1 }, { 333, 10, -1 }, { 408, 10, -2 }, { 21, 10, -2 }, { -1582, 10, -2 }, { 202, 10, -2 }, { -1027, 10, -2 }, { -8, 10, -1 }, { 0, 10, 0 }, { 14, 10, -2 }, { 32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1395276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 139, 138, 97, 156, 7, 42, 80, 103, 70, 159, 160, 109, 144, 155, 122, 82, 154, 13, 78, 40, 118, 111, 153, 127, 128, 8, 61, 93, 75, 88, 141, 152, 146, 104, 3, 12, 33, 90, 64, 165, 65, 47, 79, 126, 166, 121, 112, 134, 136, 151, 149, 125, 49, 29, 24, 120, 9, 44, 57, 83, 106, 73, 92, 161, 140, 107, 95, 19, 124, 164, 5, 56, 163, 157, 16, 55, 133, 60, 35, 45, 54, 119, 145, 34, 117, 66, 143, 32, 108, 110, 28, 23, 46, 53, 129, 71, 162, 116, 99, 147, 58, 158, 115, 76, 98, 131, 85, 105, 132, 101, 62, 86, 38, 69, 130, 142, 94, 59, 20, 137, 10, 102, 6, 30, 50, 31, 43, 67, 2, 14, 96, 36, 74, 15, 81, 113, 87, 27, 63, 11, 39, 68, 123, 18, 17, 41, 26, 148, 25, 48, 77, 51, 114, 37, 89, 4, 135, 72, 100, 150, 91, 21, 52, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "50", "1 -0.11", "10 0.03", "11 -0.05", "12 -0.15", "13 0.47", "14 0.09", "15 0.71", "16 -0.15", "17 -0.15", "18 0.42", "19 -0.14", "2 -0.43", "20 0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "6 0.1", "7 -0.03", "8 0.03", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 10 16 17 22 23 24 rings", "6 14 20 21 27 28 29 rings", "6 19 25 26 30 31 32 rings", "6 5 6 7 9 11 12 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }