PC-Compounds ::= { { id { id cid 65389147 }, 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 }, element { o, o, o, n, n, n, n, n, 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, h, h, h }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 8, 8, 9, 10, 15, 11, 16, 18, 11, 17, 13, 25, 42, 21, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 16, 17, 19, 37, 38, 39, 20, 22, 23, 21, 40, 24, 41, 24, 26, 43, 27, 44, 45, 46, 47, 48, 28, 49, 28, 50, 51 }, order { double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -2374, 10, -4 }, { -61627, 10, -4 }, { -51298, 10, -4 }, { 21341, 10, -4 }, { 9989, 10, -4 }, { -1714, 10, -4 }, { -214, 10, -3 }, { -51101, 10, -4 }, { 22089, 10, -4 }, { 24503, 10, -4 }, { 9363, 10, -4 }, { 1834, 10, -3 }, { 3097, 10, -4 }, { -14423, 10, -4 }, { 30395, 10, -4 }, { -1768, 10, -4 }, { -13854, 10, -4 }, { 22437, 10, -4 }, { -2674, 10, -3 }, { -25814, 10, -4 }, { -38577, 10, -4 }, { 26309, 10, -4 }, { 30645, 10, -4 }, { -3812, 10, -3 }, { -16675, 10, -4 }, { 3839, 10, -3 }, { 42726, 10, -4 }, { 46599, 10, -4 }, { 31413, 10, -4 }, { 2184, 10, -3 }, { 35343, 10, -4 }, { 20476, 10, -4 }, { 21117, 10, -4 }, { 22695, 10, -4 }, { 208, 10, -4 }, { -1155, 10, -4 }, { 40881, 10, -4 }, { 27838, 10, -4 }, { 2944, 10, -3 }, { -26941, 10, -4 }, { -25599, 10, -4 }, { 752, 10, -4 }, { 20084, 10, -4 }, { 27707, 10, -4 }, { -47132, 10, -4 }, { -20134, 10, -4 }, { -21165, 10, -4 }, { -20346, 10, -4 }, { 41418, 10, -4 }, { 49102, 10, -4 }, { 56005, 10, -4 } }, y { { 25406, 10, -4 }, { 8012, 10, -4 }, { 2295, 10, -3 }, { -21514, 10, -4 }, { 9926, 10, -4 }, { -6415, 10, -4 }, { -46504, 10, -4 }, { 13398, 10, -4 }, { -7978, 10, -4 }, { -22011, 10, -4 }, { -11, 10, -2 }, { -34254, 10, -4 }, { -34715, 10, -4 }, { 9451, 10, -4 }, { -30396, 10, -4 }, { 15634, 10, -4 }, { -1159, 10, -4 }, { 1624, 10, -3 }, { 14329, 10, -4 }, { -6885, 10, -4 }, { 8533, 10, -4 }, { 17239, 10, -4 }, { 21371, 10, -4 }, { -2062, 10, -4 }, { -46872, 10, -4 }, { 23371, 10, -4 }, { 27502, 10, -4 }, { 28502, 10, -4 }, { -3274, 10, -4 }, { -7852, 10, -4 }, { -21788, 10, -4 }, { -13286, 10, -4 }, { -33985, 10, -4 }, { -43474, 10, -4 }, { -35078, 10, -4 }, { -25588, 10, -4 }, { -27362, 10, -4 }, { -30386, 10, -4 }, { -40778, 10, -4 }, { 22624, 10, -4 }, { -15199, 10, -4 }, { -46377, 10, -4 }, { 13191, 10, -4 }, { 20821, 10, -4 }, { -684, 10, -3 }, { -47332, 10, -4 }, { -38161, 10, -4 }, { -5584, 10, -3 }, { 24126, 10, -4 }, { 31528, 10, -4 }, { 33278, 10, -4 } }, z { { 10361, 10, -4 }, { -1169, 10, -4 }, { 11165, 10, -4 }, { -10422, 10, -4 }, { -2382, 10, -4 }, { -15117, 10, -4 }, { 16314, 10, -4 }, { 303, 10, -3 }, { -15443, 10, -4 }, { 3909, 10, -4 }, { -1094, 10, -3 }, { 10713, 10, -4 }, { 9502, 10, -4 }, { -1548, 10, -4 }, { -17821, 10, -4 }, { 2933, 10, -4 }, { -10585, 10, -4 }, { 1038, 10, -4 }, { 2979, 10, -4 }, { -15073, 10, -4 }, { -1565, 10, -4 }, { 144, 10, -2 }, { -9005, 10, -4 }, { -10595, 10, -4 }, { 15606, 10, -4 }, { 17722, 10, -4 }, { -5684, 10, -4 }, { 7679, 10, -4 }, { -12362, 10, -4 }, { -26421, 10, -4 }, { 5638, 10, -4 }, { 9179, 10, -4 }, { 21334, 10, -4 }, { 6676, 10, -4 }, { -1063, 10, -4 }, { 13858, 10, -4 }, { -16833, 10, -4 }, { -2848, 10, -3 }, { -14492, 10, -4 }, { 10003, 10, -4 }, { -2208, 10, -3 }, { 26091, 10, -4 }, { 22339, 10, -4 }, { -19457, 10, -4 }, { -14351, 10, -4 }, { 5228, 10, -4 }, { 20491, 10, -4 }, { 20692, 10, -4 }, { 28125, 10, -4 }, { -135, 10, -2 }, { 10264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03E5C25B00000001" }, { 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 { 954311, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50856, 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 { "1100329 8 18408882906636450418", "11421498 54 11599189645894215844", "12160290 23 17545288219007032556", "12553582 1 17979629044346253407", "12597179 24 18338800125327668146", "12644460 14 18201445744009311681", "12788726 201 16249383490514244662", "13140716 1 18411979131279592639", "133893 2 17907817844070809702", "13692114 37 18341043137739142182", "14178342 30 18264488562696756375", "14790565 3 18057039335676821208", "14955137 171 17912934885050178542", "15475509 35 17970082058455524219", "15664445 248 17983582896686457918", "15927050 60 18410293657069003103", "17868525 174 17832984945225017153", "20567600 347 18269545199667134638", "20587220 46 14947133218783169480", "20600515 1 16909475395392633260", "20691752 17 18334849515598101740", "21120745 212 17041769686503022374", "21421861 104 18341046294571220720", "23366157 5 18338235968773403356", "23419403 2 17124287317123688334", "23558518 356 18266176312961503335", "23559900 14 17896336748127939741", "25147074 1 17988625403282471965", "3380486 145 16253334709996940886", "3411729 13 18273211988977775148", "34934 24 17918269891804529781", "350125 39 18129668491435918316", "3759504 43 18193552505148391188", "4058900 60 18408610257469353828", "4340502 62 18335703875162037717", "5104073 3 18201730505606669249", "58260988 114 17026812351609817826", "59755656 215 18131358496921836660", "653340 110 18191032411459919003", "7097593 13 17907010673623744587", "79837 15 18191863637596171936", "9841814 1 18195526991460236582", "9981440 41 18058157517906253570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53371, 10, -2 }, { 91, 10, -1 }, { 557, 10, -2 }, { 172, 10, -2 }, { 768, 10, -2 }, { 824, 10, -2 }, { -4, 10, -2 }, { -96, 10, -1 }, { 94, 10, -2 }, { -159, 10, -2 }, { 315, 10, -2 }, { -68, 10, -2 }, { 1, 10, 0 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1138216, 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 { 2971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 23, 16, 6, 2, 11, 20, 17, 3, 8, 5, 15, 13, 14, 19, 7, 4, 21, 18, 10, 12, 22, 24 } } } } }, 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 { "36", "1 -0.57", "10 0.27", "11 0.45", "13 0.27", "14 0.09", "15 0.27", "16 0.54", "17 0.18", "18 0.12", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.13", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.27", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.52", "4 -0.81", "40 0.15", "41 0.15", "42 0.36", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.24", "50 0.15", "51 0.15", "6 -0.63", "7 -0.9", "8 0.91", "9 0.33" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 7 cation", "1 7 donor", "6 14 17 19 20 21 24 rings", "6 18 22 23 26 27 28 rings", "6 5 6 11 14 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }