PC-Compounds ::= { { id { id cid 56017074 }, 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 }, element { br, s, s, o, o, o, n, n, n, 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, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 27, 4, 5, 7, 15, 24, 27, 18, 10, 11, 12, 13, 14, 18, 23, 42, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 16, 17, 18, 36, 37, 19, 38, 20, 39, 21, 22, 21, 40, 41, 43, 44, 45, 24, 46, 47, 25, 26, 48, 27, 49 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -71757, 10, -4 }, { -547, 10, -3 }, { -54932, 10, -4 }, { -591, 10, -3 }, { -10871, 10, -4 }, { -33834, 10, -4 }, { 10658, 10, -4 }, { 35182, 10, -4 }, { -33329, 10, -4 }, { 12539, 10, -4 }, { 18018, 10, -4 }, { 27377, 10, -4 }, { 32932, 10, -4 }, { 47658, 10, -4 }, { -12936, 10, -4 }, { 48553, 10, -4 }, { 59202, 10, -4 }, { -27711, 10, -4 }, { 60993, 10, -4 }, { 71642, 10, -4 }, { 72538, 10, -4 }, { 61945, 10, -4 }, { -47359, 10, -4 }, { -55498, 10, -4 }, { -63857, 10, -4 }, { -69878, 10, -4 }, { -65892, 10, -4 }, { 7074, 10, -4 }, { 8915, 10, -4 }, { 14317, 10, -4 }, { 16642, 10, -4 }, { 30962, 10, -4 }, { 28582, 10, -4 }, { 37985, 10, -4 }, { 36943, 10, -4 }, { -11796, 10, -4 }, { -8081, 10, -4 }, { 39586, 10, -4 }, { 58899, 10, -4 }, { 80636, 10, -4 }, { 82292, 10, -4 }, { -27446, 10, -4 }, { 62423, 10, -4 }, { 53284, 10, -4 }, { 70856, 10, -4 }, { -48257, 10, -4 }, { -5099, 10, -3 }, { -65593, 10, -4 }, { -76776, 10, -4 } }, y { { 39233, 10, -4 }, { -22486, 10, -4 }, { 21531, 10, -4 }, { -35402, 10, -4 }, { -20436, 10, -4 }, { -22181, 10, -4 }, { -16716, 10, -4 }, { -331, 10, -3 }, { -3568, 10, -4 }, { -2729, 10, -4 }, { -19027, 10, -4 }, { -146, 10, -4 }, { -1662, 10, -3 }, { 2855, 10, -4 }, { -10619, 10, -4 }, { 16766, 10, -4 }, { -4916, 10, -4 }, { -13025, 10, -4 }, { 22906, 10, -4 }, { 1225, 10, -4 }, { 15136, 10, -4 }, { 3778, 10, -3 }, { -3448, 10, -4 }, { 4421, 10, -4 }, { -266, 10, -4 }, { 10329, 10, -4 }, { 2271, 10, -3 }, { -1122, 10, -4 }, { 4389, 10, -4 }, { -12248, 10, -4 }, { -29331, 10, -4 }, { -6376, 10, -4 }, { 10311, 10, -4 }, { -17614, 10, -4 }, { -24281, 10, -4 }, { -648, 10, -4 }, { -11204, 10, -4 }, { 22892, 10, -4 }, { -15763, 10, -4 }, { -4822, 10, -4 }, { 19796, 10, -4 }, { 3765, 10, -4 }, { 41885, 10, -4 }, { 42081, 10, -4 }, { 41002, 10, -4 }, { 805, 10, -4 }, { -1378, 10, -3 }, { -10783, 10, -4 }, { 8835, 10, -4 } }, z { { -11722, 10, -4 }, { -6474, 10, -4 }, { 8687, 10, -4 }, { 17, 10, -4 }, { -19731, 10, -4 }, { 861, 10, -4 }, { -6153, 10, -4 }, { -1345, 10, -4 }, { 14743, 10, -4 }, { -10945, 10, -4 }, { 6596, 10, -4 }, { -13392, 10, -4 }, { 4406, 10, -4 }, { 128, 10, -4 }, { 4397, 10, -4 }, { 633, 10, -4 }, { 1087, 10, -4 }, { 6285, 10, -4 }, { 2096, 10, -4 }, { 2554, 10, -4 }, { 3056, 10, -4 }, { 264, 10, -3 }, { 18187, 10, -4 }, { 8325, 10, -4 }, { -1569, 10, -4 }, { -8952, 10, -4 }, { -4417, 10, -4 }, { -20291, 10, -4 }, { -3452, 10, -4 }, { 14365, 10, -4 }, { 10015, 10, -4 }, { -21686, 10, -4 }, { -16441, 10, -4 }, { 14092, 10, -4 }, { -2352, 10, -4 }, { 85, 10, -4 }, { 14166, 10, -4 }, { 18, 10, -4 }, { 579, 10, -4 }, { 3262, 10, -4 }, { 4173, 10, -4 }, { 18599, 10, -4 }, { -7495, 10, -4 }, { 7784, 10, -4 }, { 8133, 10, -4 }, { 28244, 10, -4 }, { 18645, 10, -4 }, { -3462, 10, -4 }, { -17164, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0356C0B200000001" }, { 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 { 573775, 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 { 45688, 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 { "10006869 2 18264480707365030464", "10554248 39 17203620255037970054", "10883706 17 10447660084765208924", "11476731 118 18409163299350480941", "11478447 183 17560220511264156061", "12592606 108 8070022243475070097", "12633257 1 16226056642482160994", "12760667 363 11169911706291267043", "13668630 136 10879991359007814883", "13673619 4 12324236191919724086", "13685833 64 8502657000049809170", "13782708 43 11167940238644649993", "13911987 19 17703790298031922459", "14040221 126 10807948080292415684", "14123256 34 9367342635130931537", "14211702 104 11025781090671947608", "14251764 30 9439395827159683939", "14347424 109 18041553629780856114", "14420673 8 9367342640259582409", "14428016 30 18259981570278116845", "14767858 380 16774078458145659691", "15142383 8 18408322186334856560", "15183329 4 13830127269791834781", "15238133 3 17895206527526208390", "15350500 185 17677040245596981757", "15350500 55 18260545593709156397", "17134984 74 11959734859208308540", "18335252 114 17989209235952402616", "195137 95 18261387815474247637", "20058555 10 18411420618059419961", "20398071 356 8286212646864158496", "20511986 3 18411415128768923234", "20621476 21 10951757583002744709", "20691028 202 18337949095096810244", "21033648 29 18041289768691599675", "21196832 93 11095873887053062860", "21267235 1 9151173159931313410", "21585482 111 18335140899597990908", "21859007 373 18188209797338057716", "22288116 15 16343698868095517023", "23569914 2 17271124870004512336", "23569943 247 10374225902190106036", "2748736 6 18413107255847781889", "2838139 119 18411980273772243023", "3103668 31 15624512787317145983", "312425 54 16805605875729592178", "3472631 163 18201725084904117678", "3918712 181 18340763750317069153", "393628 179 18130495388235393712", "393628 194 18201449056046977689", "4169191 19 18413112745037642769", "437795 83 18059295366676611745", "465052 167 7781512620722712698", "504843 32 18060137674129896903", "5104073 3 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 88, 22, 87, 54, 96, 16, 118, 33, 115, 5, 109, 68, 67, 73, 106, 37, 51, 112, 10, 18, 80, 21, 78, 43, 55, 95, 29, 17, 108, 31, 26, 113, 116, 92, 30, 56, 63, 50, 77, 97, 71, 7, 65, 94, 110, 9, 79, 81, 83, 75, 91, 107, 38, 103, 27, 119, 101, 84, 32, 45, 40, 25, 41, 70, 48, 52, 60, 89, 98, 42, 15, 24, 12, 34, 20, 36, 66, 39, 86, 23, 57, 35, 8, 82, 49, 69, 28, 105, 62, 111, 4, 90, 19, 6, 93, 11, 53, 47, 3, 74, 14, 100, 58, 44, 76, 102, 46, 64, 13, 99, 61, 104, 2, 114, 85, 117, 59 } } } } }, 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 { "34", "1 -0.06", "10 0.36", "11 0.36", "12 0.37", "13 0.37", "14 0.1", "15 0.17", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.14", "2 1.33", "20 -0.15", "21 -0.15", "22 0.14", "23 0.48", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.1", "3 -0.08", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.37", "48 0.15", "49 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.84", "9 -0.73" } }, { 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 { 82, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "5 3 24 25 26 27 rings", "6 14 16 17 19 20 21 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 2 } } }