PC-Compounds ::= { { id { id cid 54677783 }, 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, 53, 54, 55, 56 }, element { o, o, o, o, o, o, 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, 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, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 19, 23, 20, 24, 15, 51, 16, 52, 19, 20, 8, 9, 10, 35, 13, 14, 15, 19, 16, 20, 12, 17, 18, 25, 26, 36, 17, 37, 18, 38, 21, 22, 39, 40, 23, 27, 24, 28, 29, 30, 41, 42, 43, 44, 45, 46, 31, 47, 32, 48, 33, 49, 34, 50, 33, 53, 34, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -25582, 10, -4 }, { 37062, 10, -4 }, { -16984, 10, -4 }, { 4761, 10, -4 }, { -7691, 10, -4 }, { 23933, 10, -4 }, { 622, 10, -4 }, { -792, 10, -4 }, { -1141, 10, -3 }, { 13345, 10, -4 }, { -3407, 10, -4 }, { -4823, 10, -4 }, { 8883, 10, -4 }, { -11775, 10, -4 }, { -19103, 10, -4 }, { 14829, 10, -4 }, { 7576, 10, -4 }, { -13083, 10, -4 }, { -14538, 10, -4 }, { 24942, 10, -4 }, { -30686, 10, -4 }, { 27767, 10, -4 }, { -33593, 10, -4 }, { 38542, 10, -4 }, { -6139, 10, -4 }, { 6689, 10, -4 }, { -3907, 10, -3 }, { 29919, 10, -4 }, { -44438, 10, -4 }, { 51196, 10, -4 }, { -49989, 10, -4 }, { 42541, 10, -4 }, { -52669, 10, -4 }, { 53166, 10, -4 }, { 797, 10, -4 }, { -14057, 10, -4 }, { 17658, 10, -4 }, { -1935, 10, -3 }, { 15223, 10, -4 }, { -21691, 10, -4 }, { -8116, 10, -4 }, { -14426, 10, -4 }, { 2973, 10, -4 }, { 7625, 10, -4 }, { 4849, 10, -4 }, { 16311, 10, -4 }, { -37294, 10, -4 }, { 21959, 10, -4 }, { -46484, 10, -4 }, { 59443, 10, -4 }, { -7411, 10, -4 }, { 8316, 10, -4 }, { -56402, 10, -4 }, { 44054, 10, -4 }, { -61152, 10, -4 }, { 62945, 10, -4 } }, y { { -24875, 10, -4 }, { -7761, 10, -4 }, { 5381, 10, -4 }, { -13273, 10, -4 }, { -1879, 10, -3 }, { 4217, 10, -4 }, { 2227, 10, -4 }, { 16567, 10, -4 }, { -6041, 10, -4 }, { -406, 10, -3 }, { 42962, 10, -4 }, { 57062, 10, -4 }, { 22165, 10, -4 }, { 24167, 10, -4 }, { -4288, 10, -4 }, { -11007, 10, -4 }, { 35362, 10, -4 }, { 37365, 10, -4 }, { -16894, 10, -4 }, { -2111, 10, -4 }, { -12898, 10, -4 }, { -16831, 10, -4 }, { -22976, 10, -4 }, { -15029, 10, -4 }, { 58118, 10, -4 }, { 66057, 10, -4 }, { -11545, 10, -4 }, { -24175, 10, -4 }, { -31605, 10, -4 }, { -2025, 10, -3 }, { -20108, 10, -4 }, { -29484, 10, -4 }, { -30127, 10, -4 }, { -27522, 10, -4 }, { 301, 10, -3 }, { 61271, 10, -4 }, { 16854, 10, -4 }, { 20018, 10, -4 }, { 39527, 10, -4 }, { 4315, 10, -3 }, { 68474, 10, -4 }, { 51936, 10, -4 }, { 54859, 10, -4 }, { 65593, 10, -4 }, { 76492, 10, -4 }, { 63104, 10, -4 }, { -385, 10, -3 }, { -2614, 10, -3 }, { -39396, 10, -4 }, { -18694, 10, -4 }, { 6453, 10, -4 }, { -12107, 10, -4 }, { -18939, 10, -4 }, { -3519, 10, -3 }, { -36754, 10, -4 }, { -31664, 10, -4 } }, z { { -15562, 10, -4 }, { -12779, 10, -4 }, { 12043, 10, -4 }, { 13253, 10, -4 }, { -28226, 10, -4 }, { -2698, 10, -3 }, { -12122, 10, -4 }, { -7431, 10, -4 }, { -8468, 10, -4 }, { -7329, 10, -4 }, { 121, 10, -3 }, { 5854, 10, -4 }, { 914, 10, -4 }, { -11454, 10, -4 }, { 2448, 10, -4 }, { 4114, 10, -4 }, { 5235, 10, -4 }, { -7133, 10, -4 }, { -18218, 10, -4 }, { -16512, 10, -4 }, { 495, 10, -3 }, { 7754, 10, -4 }, { -4177, 10, -4 }, { -847, 10, -4 }, { 21166, 10, -4 }, { 967, 10, -4 }, { 16102, 10, -4 }, { 19498, 10, -4 }, { -2544, 10, -4 }, { 187, 10, -3 }, { 17892, 10, -4 }, { 22373, 10, -4 }, { 8575, 10, -4 }, { 13565, 10, -4 }, { -23082, 10, -4 }, { 1645, 10, -4 }, { 4421, 10, -4 }, { -18052, 10, -4 }, { 11734, 10, -4 }, { -10379, 10, -4 }, { 24142, 10, -4 }, { 24794, 10, -4 }, { 26296, 10, -4 }, { -994, 10, -3 }, { 3743, 10, -4 }, { 5288, 10, -4 }, { 23577, 10, -4 }, { 26625, 10, -4 }, { -9826, 10, -4 }, { -5021, 10, -4 }, { 13216, 10, -4 }, { 22215, 10, -4 }, { 26582, 10, -4 }, { 31494, 10, -4 }, { 9999, 10, -4 }, { 15828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342511700000007" }, { 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 { 1274006, 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 { 50802, 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 { "10074138 170 18050274878117232705", "10794284 68 17977987581086830864", "11049842 53 14205000258036058859", "11115154 58 17834348486225684599", "11377469 6 18041003899979612110", "11552529 35 18044927975089682082", "11578080 2 18042106808572747197", "11763715 3 18336276677833927974", "12293681 160 17684970103375448348", "12788726 201 18263379013815123774", "13009979 54 18188492372222443578", "13140716 1 18410292475899723013", "133893 2 17767099262161680959", "13540713 5 17678755444886303918", "13583140 156 18191305095049758439", "13692114 37 17618511978344464977", "13911987 19 17026873923970816542", "13955234 65 17904771320931401211", "14068700 675 18040432170796422010", "15475509 35 17608110950665359643", "15878777 1 13519126673395709132", "17980427 26 17834956747530112055", "1813 80 18341335573298104591", "18681886 176 17271196372476812215", "19319366 153 17826526744952181774", "20587220 46 14142379926300809153", "21033648 29 17059787619881112115", "21120745 212 18336553716130527492", "23559900 14 17532087383947370719", "23598288 3 18192430766885360838", "244849 19 17752743983116496359", "24893989 43 15018904879236550808", "3380486 145 18056448812248799316", "345986 75 18259706679164172890", "376196 1 16906066887581281156", "394222 165 17624994011511691395", "4058900 60 17473555028165641673", "4409770 3 18044935676118829605", "4616759 239 17755264965673217522", "463206 1 18114185297152621611", "474 4 17548139287033606381", "50150288 127 17900821552741079459", "6058803 2 17825114710414122930", "6086070 43 18411696621875237847", "6376802 137 18187074045251239058", "6673363 416 18410302433010547804", "6677587 24 13666709103234711464", "6679774 75 16675581719385537483", "6691757 9 17688858753785048210", "6697151 62 18266439058197707215", "6786 2 17259338869757989891", "7288768 16 16898490715574042781", "79837 15 17689997838772231049", "9896288 288 18122907517290732298", "9981440 41 17477753585934849728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66449, 10, -2 }, { 855, 10, -2 }, { 818, 10, -2 }, { 217, 10, -2 }, { 587, 10, -2 }, { 1898, 10, -2 }, { -39, 10, -2 }, { -1475, 10, -2 }, { 43, 10, -1 }, { -659, 10, -2 }, { 347, 10, -2 }, { 5, 10, -1 }, { -79, 10, -2 }, { -133, 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 { 1489494, 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 { 3471, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 5, 16, 6, 8, 13, 12, 10, 11, 15, 2, 1, 9, 14, 4, 3 } } } } }, 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 { "46", "1 -0.23", "10 -0.12", "11 -0.14", "12 0.14", "13 -0.15", "14 -0.15", "15 0.05", "16 0.05", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.23", "20 0.71", "21 0.03", "22 0.03", "23 0.08", "24 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 0.42", "8 -0.14", "9 -0.12" } }, { 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 { 4, 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 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 12 25 26 hydrophobe", "6 1 9 15 19 21 23 rings", "6 2 10 16 20 22 24 rings", "6 21 23 27 29 31 33 rings", "6 22 24 28 30 32 34 rings", "6 8 11 13 14 17 18 rings" } } }, count { heavy-atom 34, 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 6 } } }