PC-Compounds ::= { { id { id cid 69155967 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 5, 35, 12, 17, 16, 20, 20, 6, 7, 11, 8, 25, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 13, 14, 15, 36, 16, 37, 16, 38, 18, 19, 21, 39, 22, 40, 24, 23, 41, 23, 42, 43, 44, 45, 46 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -4573, 10, -4 }, { 9042, 10, -4 }, { 2864, 10, -4 }, { -9038, 10, -4 }, { -15319, 10, -4 }, { -17823, 10, -4 }, { -27936, 10, -4 }, { -30476, 10, -4 }, { -40918, 10, -4 }, { -42728, 10, -4 }, { -10302, 10, -4 }, { 161, 10, -3 }, { -17788, 10, -4 }, { 6036, 10, -4 }, { -13361, 10, -4 }, { -1448, 10, -4 }, { 22007, 10, -4 }, { 24674, 10, -4 }, { 32406, 10, -4 }, { -1784, 10, -4 }, { 37741, 10, -4 }, { 45474, 10, -4 }, { 4814, 10, -3 }, { 3498, 10, -4 }, { -1876, 10, -3 }, { -9369, 10, -4 }, { -26784, 10, -4 }, { -28895, 10, -4 }, { -29423, 10, -4 }, { -31882, 10, -4 }, { -49374, 10, -4 }, { -41604, 10, -4 }, { -51587, 10, -4 }, { -44575, 10, -4 }, { -6983, 10, -4 }, { -26738, 10, -4 }, { 15255, 10, -4 }, { -19157, 10, -4 }, { 16817, 10, -4 }, { 30384, 10, -4 }, { 39821, 10, -4 }, { 53572, 10, -4 }, { 58313, 10, -4 }, { 82, 10, -4 }, { -285, 10, -4 }, { 14415, 10, -4 } }, y { { 26165, 10, -4 }, { 912, 10, -3 }, { -35464, 10, -4 }, { -40294, 10, -4 }, { 18255, 10, -4 }, { 2291, 10, -3 }, { 21647, 10, -4 }, { 16839, 10, -4 }, { 16124, 10, -4 }, { 20249, 10, -4 }, { 3817, 10, -4 }, { 39, 10, -4 }, { -5606, 10, -4 }, { -13162, 10, -4 }, { -18806, 10, -4 }, { -22584, 10, -4 }, { 11408, 10, -4 }, { 13086, 10, -4 }, { 12018, 10, -4 }, { -43758, 10, -4 }, { 15376, 10, -4 }, { 14308, 10, -4 }, { 1599, 10, -3 }, { -57678, 10, -4 }, { 33862, 10, -4 }, { 20824, 10, -4 }, { 18431, 10, -4 }, { 32584, 10, -4 }, { 5957, 10, -4 }, { 20667, 10, -4 }, { 19943, 10, -4 }, { 5247, 10, -4 }, { 15332, 10, -4 }, { 31053, 10, -4 }, { 35549, 10, -4 }, { -326, 10, -3 }, { -16236, 10, -4 }, { -26072, 10, -4 }, { 12699, 10, -4 }, { 1071, 10, -3 }, { 1669, 10, -3 }, { 14782, 10, -4 }, { 17775, 10, -4 }, { -61707, 10, -4 }, { -64068, 10, -4 }, { -57569, 10, -4 } }, z { { -8717, 10, -4 }, { 8933, 10, -4 }, { -6736, 10, -4 }, { 12833, 10, -4 }, { -3356, 10, -4 }, { 11213, 10, -4 }, { -11682, 10, -4 }, { 17232, 10, -4 }, { -5744, 10, -4 }, { 8825, 10, -4 }, { -4189, 10, -4 }, { 2009, 10, -4 }, { -11242, 10, -4 }, { 1151, 10, -4 }, { -12101, 10, -4 }, { -5903, 10, -4 }, { 4657, 10, -4 }, { -8931, 10, -4 }, { 13935, 10, -4 }, { 3605, 10, -4 }, { -13243, 10, -4 }, { 9622, 10, -4 }, { -3966, 10, -4 }, { 1796, 10, -4 }, { 11361, 10, -4 }, { 17828, 10, -4 }, { -2211, 10, -3 }, { -12323, 10, -4 }, { 18052, 10, -4 }, { 27405, 10, -4 }, { -11592, 10, -4 }, { -6329, 10, -4 }, { 13, 10, -1 }, { 9325, 10, -4 }, { -7896, 10, -4 }, { -16828, 10, -4 }, { 603, 10, -3 }, { -17733, 10, -4 }, { -16414, 10, -4 }, { 24529, 10, -4 }, { -23822, 10, -4 }, { 16845, 10, -4 }, { -7323, 10, -4 }, { -777, 10, -3 }, { 9825, 10, -4 }, { 2256, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041F3C7F00000003" }, { 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 { 804613, 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 { 35526, 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 { "10190108 129 18337971081493380035", "10764073 3 16908126539022035842", "10794284 68 16889253602198061337", "107951 10 18342186569891638238", "121448 382 18270667766305075517", "12160290 23 18198047282474670070", "12532896 13 18342741823073792820", "12549972 3 17703507809495580576", "12553582 1 17399512815750347722", "12788726 201 18053655051833744774", "13052359 8 18338231686363720960", "13140716 1 18340485560641452458", "133893 2 17909260283104524029", "13540713 5 17699553750997828685", "13681431 1 17547008524764608372", "14251757 5 18049443943737211062", "14955137 171 17482283612395876174", "15309172 13 18411420587715177801", "15475509 84 17257387756711417451", "16752209 62 18267003132698823620", "17980427 23 16620930541482528045", "1813 80 17259636262026378862", "18785283 64 18191591843639361058", "19591789 44 18412266103587614895", "20600515 1 17257605390692300969", "21120745 212 17545059545957819364", "21524375 3 18272368616282690092", "21796203 349 17261352131726570523", "22224240 67 18342746234722968769", "22956985 138 18046074752637612099", "23366157 5 17976542706674809693", "23419403 2 17195224375320909463", "23557571 272 17912354626916734664", "23559900 14 17390807569897087693", "23598288 3 17898306140883196772", "283562 15 18270104847017701615", "3091708 16 9554102390090447842", "3380486 145 16619245522637659516", "3729539 64 17909296610344083454", "3759504 43 18410580616591811056", "458136 41 18267875990581818169", "469060 322 18335986488684980873", "58807428 26 18340198601181298472", "59755656 520 18413392033997325220", "6086070 43 16676127069259720937", "6442390 28 18339939180850986331", "6669772 16 18341056199240604742", "70251023 43 17688303492087207113", "81228 2 18125713741014466904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47043, 10, -2 }, { 695, 10, -2 }, { 6, 10, 0 }, { 142, 10, -2 }, { 37, 10, -1 }, { 1393, 10, -2 }, { -17, 10, -2 }, { -928, 10, -2 }, { -6, 10, -1 }, { -3, 10, -1 }, { -87, 10, -2 }, { -22, 10, -2 }, { -48, 10, -2 }, { -41, 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 { 1009853, 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 { 2567, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 14, 96, 16, 24, 78, 44, 20, 74, 30, 69, 101, 9, 40, 55, 11, 46, 51, 83, 45, 15, 97, 99, 31, 72, 70, 98, 76, 39, 10, 81, 18, 60, 102, 93, 84, 89, 92, 79, 32, 22, 85, 13, 75, 48, 5, 68, 4, 7, 57, 43, 23, 56, 87, 100, 27, 90, 104, 50, 103, 66, 61, 59, 25, 58, 64, 88, 82, 62, 38, 34, 80, 6, 42, 95, 91, 47, 19, 73, 94, 67, 49, 77, 105, 28, 37, 86, 36, 71, 33, 52, 17, 106, 21, 26, 41, 65, 35, 8, 63, 53, 1, 2, 29, 54, 12 } } } } }, 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 { "28", "1 -0.68", "11 -0.14", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.06", "3 -0.23", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.42" } }, { 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 { 62, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 4 acceptor", "6 11 12 13 14 15 16 rings", "6 17 18 19 21 22 23 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, 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 1 } } }