PC-Compounds ::= { { id { id cid 68739465 }, 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, 57, 58, 59, 60 }, element { o, o, o, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32 }, aid2 { 13, 24, 31, 32, 8, 9, 12, 10, 11, 13, 12, 21, 24, 27, 51, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 15, 14, 16, 17, 18, 41, 19, 42, 23, 43, 20, 44, 22, 25, 21, 24, 45, 23, 26, 46, 29, 47, 30, 48, 28, 49, 50, 31, 52, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -42873, 10, -4 }, { 61024, 10, -4 }, { 9165, 10, -3 }, { 2266, 10, -4 }, { -24642, 10, -4 }, { 2018, 10, -3 }, { 6035, 10, -3 }, { -7345, 10, -4 }, { -3366, 10, -4 }, { -18872, 10, -4 }, { -15013, 10, -4 }, { 15431, 10, -4 }, { -38048, 10, -4 }, { -47333, 10, -4 }, { 2281, 10, -3 }, { -49479, 10, -4 }, { -53985, 10, -4 }, { 35904, 10, -4 }, { -58322, 10, -4 }, { 41146, 10, -4 }, { 32948, 10, -4 }, { -65086, 10, -4 }, { -62807, 10, -4 }, { 54785, 10, -4 }, { -606, 10, -2 }, { -73928, 10, -4 }, { 73697, 10, -4 }, { 84125, 10, -4 }, { -6942, 10, -3 }, { -76071, 10, -4 }, { 81364, 10, -4 }, { 89511, 10, -4 }, { -11195, 10, -4 }, { -2687, 10, -4 }, { 422, 10, -3 }, { -6799, 10, -4 }, { -26309, 10, -4 }, { -1526, 10, -3 }, { -11427, 10, -4 }, { -19771, 10, -4 }, { 18802, 10, -4 }, { -4421, 10, -3 }, { -52379, 10, -4 }, { 41787, 10, -4 }, { 3639, 10, -3 }, { -67895, 10, -4 }, { -5551, 10, -3 }, { -79235, 10, -4 }, { 73505, 10, -4 }, { 76232, 10, -4 }, { 54764, 10, -4 }, { 84586, 10, -4 }, { 94067, 10, -4 }, { -71093, 10, -4 }, { -82936, 10, -4 }, { 81202, 10, -4 }, { 71702, 10, -4 }, { 97711, 10, -4 }, { 801, 10, -2 }, { 89451, 10, -4 } }, y { { -3117, 10, -3 }, { -9301, 10, -4 }, { 1169, 10, -3 }, { -12304, 10, -4 }, { -18075, 10, -4 }, { -15215, 10, -4 }, { 11032, 10, -4 }, { -1263, 10, -4 }, { -25388, 10, -4 }, { -5359, 10, -4 }, { -29022, 10, -4 }, { -9556, 10, -4 }, { -20372, 10, -4 }, { -9015, 10, -4 }, { -1106, 10, -4 }, { -1119, 10, -4 }, { -613, 10, -3 }, { 172, 10, -3 }, { 9782, 10, -4 }, { -3914, 10, -4 }, { -12239, 10, -4 }, { 12715, 10, -4 }, { 466, 10, -3 }, { -1158, 10, -4 }, { 17837, 10, -4 }, { 23617, 10, -4 }, { 15314, 10, -4 }, { 10867, 10, -4 }, { 28629, 10, -4 }, { 31513, 10, -4 }, { 16195, 10, -4 }, { 16137, 10, -4 }, { 131, 10, -3 }, { 7754, 10, -4 }, { -33274, 10, -4 }, { -24993, 10, -4 }, { 263, 10, -3 }, { -6855, 10, -4 }, { -30784, 10, -4 }, { -38248, 10, -4 }, { 3121, 10, -4 }, { -3467, 10, -4 }, { -12217, 10, -4 }, { 8089, 10, -4 }, { -16935, 10, -4 }, { 6731, 10, -4 }, { 15769, 10, -4 }, { 26057, 10, -4 }, { 2624, 10, -3 }, { 11325, 10, -4 }, { 17633, 10, -4 }, { -92, 10, -4 }, { 14165, 10, -4 }, { 3478, 10, -3 }, { 39916, 10, -4 }, { 27156, 10, -4 }, { 1255, 10, -3 }, { 12444, 10, -4 }, { 12153, 10, -4 }, { 27071, 10, -4 } }, z { { 918, 10, -4 }, { -20956, 10, -4 }, { 19543, 10, -4 }, { 1317, 10, -4 }, { 7394, 10, -4 }, { -13889, 10, -4 }, { -9829, 10, -4 }, { 2669, 10, -4 }, { -242, 10, -3 }, { 11816, 10, -4 }, { 6774, 10, -4 }, { -2568, 10, -4 }, { 4291, 10, -4 }, { 4934, 10, -4 }, { 5564, 10, -4 }, { -6367, 10, -4 }, { 16813, 10, -4 }, { 1836, 10, -4 }, { -5919, 10, -4 }, { -9745, 10, -4 }, { -17192, 10, -4 }, { 6162, 10, -4 }, { 17438, 10, -4 }, { -13904, 10, -4 }, { -17195, 10, -4 }, { 6611, 10, -4 }, { -1335, 10, -3 }, { -318, 10, -3 }, { -16571, 10, -4 }, { -4691, 10, -4 }, { 10827, 10, -4 }, { 3287, 10, -3 }, { -728, 10, -3 }, { 6794, 10, -4 }, { -1653, 10, -4 }, { -12835, 10, -4 }, { 12128, 10, -4 }, { 22065, 10, -4 }, { 16988, 10, -4 }, { 3304, 10, -4 }, { 1472, 10, -3 }, { -15603, 10, -4 }, { 25675, 10, -4 }, { 8374, 10, -4 }, { -26357, 10, -4 }, { 2683, 10, -3 }, { -26587, 10, -4 }, { 1579, 10, -3 }, { -14089, 10, -4 }, { -23231, 10, -4 }, { -4525, 10, -4 }, { -28, 10, -2 }, { -6434, 10, -4 }, { -25364, 10, -4 }, { -4211, 10, -4 }, { 10716, 10, -4 }, { 14496, 10, -4 }, { 39088, 10, -4 }, { 36782, 10, -4 }, { 33305, 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 "0418E18900000002" }, { 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 { 1013896, 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 { 45698, 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 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"20105231 36 12035441736908176928", "20982279 24 13046211733803408992", "21033648 29 18113628867233264279", "21150785 3 14117807925254196382", "21756936 100 17676213481350636083", "21772523 7 16987981882915690240", "21781055 127 17240776077962619902", "21792965 106 18266173924870256521", "23389318 12 14261348077243987608", "23522609 53 16733848513455409278", "23523766 6 17402897121738004943", "23559900 14 17917435357904194099", "23569943 247 11093959565143864452", "23576562 1 16629955650560878836", "249057 25 16588603022962706111", "25025965 108 7925073543581146017", "306946 40 17846207883173185616", "393628 179 18202558480010606928", "397638 5 18340759399999611504", "3991529 202 17604697873715322802", "4093350 32 17821446838418783874", "4403749 210 17988640865218166950", "44249763 50 18410575102228265463", "49967989 163 13614234919115164597", "5718773 13 10663230313290110365", "57634706 306 17203322378098016194", "6289498 60 18259991478746660096", "636775 72 18261680383976918325", "9896288 288 8357995350790754943" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 3024, 10, -2 }, { 313, 10, -2 }, { 207, 10, -2 }, { 3994, 10, -2 }, { 21, 10, -2 }, { -84, 10, -2 }, { -2956, 10, -2 }, { -709, 10, -2 }, { -547, 10, -2 }, { 24, 10, -2 }, { 4, 10, 0 }, { -86, 10, -2 }, { 427, 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 { 1331248, 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 { 342, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 92, 76, 133, 140, 115, 99, 108, 74, 102, 81, 87, 66, 109, 56, 72, 24, 139, 134, 131, 11, 96, 127, 23, 55, 79, 68, 141, 136, 93, 75, 122, 80, 62, 125, 32, 53, 114, 69, 104, 42, 65, 82, 137, 130, 73, 60, 118, 12, 84, 58, 54, 37, 49, 119, 135, 16, 95, 113, 5, 124, 1, 107, 126, 101, 25, 138, 112, 40, 17, 128, 26, 43, 41, 50, 91, 67, 89, 121, 116, 105, 20, 110, 70, 100, 6, 78, 15, 132, 22, 3, 129, 57, 90, 85, 46, 19, 4, 97, 77, 35, 61, 9, 59, 44, 83, 94, 123, 64, 48, 45, 14, 21, 51, 120, 63, 38, 36, 7, 88, 71, 31, 111, 106, 13, 103, 117, 86, 39, 33, 27, 8, 47, 10, 98, 34, 29, 28, 52, 18, 30 } } } } }, 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 { "40", "1 -0.57", "10 0.3", "11 0.3", "12 0.41", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.09", "21 0.16", "23 -0.15", "24 0.54", "25 -0.15", "26 -0.15", "27 0.3", "29 -0.15", "3 -0.56", "30 -0.15", "31 0.28", "32 0.28", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "51 0.37", "54 0.15", "55 0.15", "6 -0.62", "7 -0.73", "8 0.37", "9 0.37" } }, { 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 { 102, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "3 4 6 12 cation", "6 14 16 17 19 22 23 rings", "6 19 22 25 26 29 30 rings", "6 4 5 8 9 10 11 rings", "6 6 12 15 18 20 21 rings" } } }, count { heavy-atom 32, 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 } } }