PC-Compounds ::= { { id { id cid 56840753 }, 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 { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 21, 17, 24, 19, 25, 6, 8, 11, 12, 20, 7, 26, 27, 9, 28, 29, 10, 13, 14, 15, 12, 16, 30, 31, 32, 21, 20, 33, 17, 34, 18, 35, 22, 36, 19, 19, 37, 38, 23, 23, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, 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 { { -58357, 10, -4 }, { 41861, 10, -4 }, { 61816, 10, -4 }, { -11806, 10, -4 }, { -40196, 10, -4 }, { 1159, 10, -4 }, { 10901, 10, -4 }, { -21477, 10, -4 }, { 24468, 10, -4 }, { -30795, 10, -4 }, { -14776, 10, -4 }, { -40101, 10, -4 }, { -21552, 10, -4 }, { 26992, 10, -4 }, { 34478, 10, -4 }, { -30985, 10, -4 }, { 39527, 10, -4 }, { 47014, 10, -4 }, { 49538, 10, -4 }, { -31037, 10, -4 }, { -49355, 10, -4 }, { -40353, 10, -4 }, { -49546, 10, -4 }, { 31094, 10, -4 }, { 71489, 10, -4 }, { 5214, 10, -4 }, { 202, 10, -4 }, { 12072, 10, -4 }, { 6866, 10, -4 }, { -6125, 10, -4 }, { -17653, 10, -4 }, { -22992, 10, -4 }, { -14569, 10, -4 }, { 18814, 10, -4 }, { 32609, 10, -4 }, { -23917, 10, -4 }, { 54299, 10, -4 }, { -31596, 10, -4 }, { -40468, 10, -4 }, { -5689, 10, -3 }, { 34711, 10, -4 }, { 22583, 10, -4 }, { 28241, 10, -4 }, { 68358, 10, -4 }, { 74011, 10, -4 }, { 80645, 10, -4 } }, y { { 20278, 10, -4 }, { 24466, 10, -4 }, { 6744, 10, -4 }, { -18464, 10, -4 }, { 889, 10, -3 }, { -13851, 10, -4 }, { -12717, 10, -4 }, { -9206, 10, -4 }, { -7498, 10, -4 }, { -3362, 10, -4 }, { -32625, 10, -4 }, { 5757, 10, -4 }, { -6002, 10, -4 }, { 6219, 10, -4 }, { -16392, 10, -4 }, { -6401, 10, -4 }, { 11045, 10, -4 }, { -11567, 10, -4 }, { 2151, 10, -4 }, { 3025, 10, -4 }, { 11561, 10, -4 }, { -45, 10, -3 }, { 8542, 10, -4 }, { 32865, 10, -4 }, { -3004, 10, -4 }, { -20679, 10, -4 }, { -414, 10, -3 }, { -22497, 10, -4 }, { -6134, 10, -4 }, { -38558, 10, -4 }, { -36088, 10, -4 }, { -34794, 10, -4 }, { -10423, 10, -4 }, { 12642, 10, -4 }, { -27098, 10, -4 }, { -1337, 10, -3 }, { -19052, 10, -4 }, { 589, 10, -3 }, { -2817, 10, -4 }, { 13233, 10, -4 }, { 43191, 10, -4 }, { 32179, 10, -4 }, { 30966, 10, -4 }, { -8474, 10, -4 }, { -969, 10, -3 }, { 2402, 10, -4 } }, z { { 1103, 10, -4 }, { -1132, 10, -4 }, { 6633, 10, -4 }, { -1419, 10, -4 }, { -15819, 10, -4 }, { 3058, 10, -4 }, { -8659, 10, -4 }, { -6004, 10, -4 }, { -4596, 10, -4 }, { 268, 10, -3 }, { -1241, 10, -4 }, { -2725, 10, -4 }, { -19503, 10, -4 }, { -4739, 10, -4 }, { -69, 10, -3 }, { 16398, 10, -4 }, { -974, 10, -4 }, { 3072, 10, -4 }, { 2932, 10, -4 }, { -23866, 10, -4 }, { 5906, 10, -4 }, { 248, 10, -2 }, { 19545, 10, -4 }, { -5251, 10, -4 }, { 10488, 10, -4 }, { 10636, 10, -4 }, { 8097, 10, -4 }, { -13515, 10, -4 }, { -16445, 10, -4 }, { 1908, 10, -4 }, { -11227, 10, -4 }, { 5664, 10, -4 }, { -26522, 10, -4 }, { -7833, 10, -4 }, { -524, 10, -4 }, { 20829, 10, -4 }, { 5992, 10, -4 }, { -34316, 10, -4 }, { 35396, 10, -4 }, { 26025, 10, -4 }, { -4791, 10, -4 }, { 161, 10, -3 }, { -15655, 10, -4 }, { 19447, 10, -4 }, { 2187, 10, -4 }, { 13106, 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 "0363523100000001" }, { 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 { 1092585, 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 { 35558, 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 { "10 15 17675927603615396878", "10319926 262 17095532751173279803", "105312 117 15769782338359356509", "10928967 22 12468631772434771488", "11089746 13 17346872373952207746", "11370993 144 18187367610027857551", "11405975 8 18334855078198071010", "11545043 162 16732697255718310348", "12633257 1 18408599292897161262", "13583140 156 17530954787442344762", "13675066 3 17675925391459689974", "13994607 96 17703522060075995819", "14576447 43 8718834176368830306", "14950920 106 17603591866968145632", "15081414 286 18410295783878849606", "15163728 17 15768114297932101089", "15188451 53 15792020025487401251", "15238133 3 18335427881001369036", "15348495 7 17749396996089488336", "15475509 35 12254767965583686249", "15575132 122 16987445201150614313", "17780758 139 15140676973264845159", "17870717 6 13254793538745597591", "20511986 3 17631720595885075186", "21033648 144 18268699671025606676", "21033648 29 18040702671772761540", "21033650 10 15769236993250125754", "21315759 148 15936407841123401160", "21315763 76 18201716245365790721", "21756936 100 17846501430886233579", "21792961 116 17895752886754519326", "22122407 14 18269005206620528633", "22393880 68 14764336141978913646", "22849339 104 14907890605337513493", "23198884 109 15769777927148186545", "23559900 14 18343864412336777926", "3459 110 18115316712097190915", "34797466 226 13830124014069409347", "3737641 26 13479674401538594848", "4169191 19 18124864901971720176", "474 4 18202286866352381231", "4938544 92 14346060989154788414", "5104073 3 18190454043069056346", "5283173 99 14045746980234858603", "57724786 102 18335708277641134260", "602551 16 15719397243670189586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48551, 10, -2 }, { 1526, 10, -2 }, { 254, 10, -2 }, { 179, 10, -2 }, { 1269, 10, -2 }, { 45, 10, -2 }, { 5, 10, -2 }, { 648, 10, -2 }, { 564, 10, -2 }, { 107, 10, -2 }, { -34, 10, -2 }, { -31, 10, -1 }, { 14, 10, -2 }, { -54, 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 { 1048879, 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 { 2692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 46, 9, 66, 52, 81, 67, 42, 3, 31, 14, 51, 82, 60, 86, 63, 87, 70, 90, 37, 69, 74, 64, 34, 77, 54, 36, 85, 61, 78, 29, 6, 5, 56, 68, 23, 43, 59, 88, 55, 44, 39, 84, 48, 83, 20, 21, 79, 72, 33, 27, 47, 22, 80, 89, 49, 28, 30, 92, 13, 16, 71, 32, 10, 4, 12, 58, 8, 25, 75, 7, 15, 35, 91, 26, 40, 53, 50, 11, 62, 19, 24, 57, 45, 76, 65, 17, 41, 2, 18, 73, 38 } } } } }, 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 { "32", "1 -0.19", "11 0.37", "12 0.31", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 0.16", "21 0.19", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "5 -0.62", "6 0.37", "7 0.14", "8 0.1", "9 -0.14" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "6 10 12 16 21 22 23 rings", "6 5 8 10 12 13 20 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 25, 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 } } }