PC-Compounds ::= { { id { id cid 44564995 }, 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 }, element { f, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 32, 20, 50, 11, 12, 14, 17, 22, 49, 23, 31, 30, 31, 31, 57, 58, 9, 10, 13, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 16, 20, 42, 43, 17, 44, 19, 45, 18, 19, 21, 46, 47, 48, 22, 23, 24, 27, 25, 26, 28, 51, 29, 52, 30, 53, 32, 54, 32, 55, 56 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 62882, 10, -4 }, { -99339, 10, -4 }, { -65562, 10, -4 }, { 5665, 10, -4 }, { 37142, 10, -4 }, { 50856, 10, -4 }, { 5669, 10, -3 }, { -39573, 10, -4 }, { -45337, 10, -4 }, { -45454, 10, -4 }, { -60641, 10, -4 }, { -60754, 10, -4 }, { -24407, 10, -4 }, { -80179, 10, -4 }, { -17545, 10, -4 }, { -17533, 10, -4 }, { -3558, 10, -4 }, { 3594, 10, -4 }, { -354, 10, -3 }, { -85137, 10, -4 }, { 17416, 10, -4 }, { 1837, 10, -3 }, { 28851, 10, -4 }, { 29912, 10, -4 }, { 39171, 10, -4 }, { 31788, 10, -4 }, { 30867, 10, -4 }, { 50308, 10, -4 }, { 42925, 10, -4 }, { 42146, 10, -4 }, { 4779, 10, -3 }, { 52185, 10, -4 }, { -43001, 10, -4 }, { -41985, 10, -4 }, { -41696, 10, -4 }, { -41819, 10, -4 }, { -42184, 10, -4 }, { -64494, 10, -4 }, { -64146, 10, -4 }, { -64216, 10, -4 }, { -64552, 10, -4 }, { -83887, 10, -4 }, { -84762, 10, -4 }, { -22714, 10, -4 }, { -22932, 10, -4 }, { 1644, 10, -4 }, { -82281, 10, -4 }, { -81342, 10, -4 }, { 3323, 10, -4 }, { -10224, 10, -3 }, { 37856, 10, -4 }, { 24702, 10, -4 }, { 24176, 10, -4 }, { 57513, 10, -4 }, { 44397, 10, -4 }, { 4457, 10, -3 }, { 54819, 10, -4 }, { 64835, 10, -4 } }, y { { -40761, 10, -4 }, { -16109, 10, -4 }, { -3909, 10, -4 }, { -12295, 10, -4 }, { 13765, 10, -4 }, { 31331, 10, -4 }, { 20743, 10, -4 }, { 9647, 10, -4 }, { 3244, 10, -4 }, { 2774, 10, -4 }, { 3043, 10, -4 }, { 2586, 10, -4 }, { 9649, 10, -4 }, { -4507, 10, -4 }, { -2528, 10, -4 }, { 21767, 10, -4 }, { -2077, 10, -4 }, { 9915, 10, -4 }, { 22064, 10, -4 }, { -15791, 10, -4 }, { 6533, 10, -4 }, { -7191, 10, -4 }, { 15241, 10, -4 }, { -15906, 10, -4 }, { -15099, 10, -4 }, { -25112, 10, -4 }, { 24411, 10, -4 }, { -23495, 10, -4 }, { -33509, 10, -4 }, { 32267, 10, -4 }, { 22009, 10, -4 }, { -32699, 10, -4 }, { 20094, 10, -4 }, { 88, 10, -2 }, { -7039, 10, -4 }, { -7546, 10, -4 }, { 8003, 10, -4 }, { 13317, 10, -4 }, { -2117, 10, -4 }, { -2771, 10, -4 }, { 12864, 10, -4 }, { -6589, 10, -4 }, { 5056, 10, -4 }, { -12064, 10, -4 }, { 31204, 10, -4 }, { 31608, 10, -4 }, { -14412, 10, -4 }, { -25471, 10, -4 }, { -22128, 10, -4 }, { -23455, 10, -4 }, { -8045, 10, -4 }, { -25862, 10, -4 }, { 25492, 10, -4 }, { -22879, 10, -4 }, { -4067, 10, -3 }, { 39751, 10, -4 }, { 13874, 10, -4 }, { 26707, 10, -4 } }, z { { 1698, 10, -4 }, { -6607, 10, -4 }, { 1704, 10, -4 }, { 1496, 10, -4 }, { -9692, 10, -4 }, { -52, 10, -3 }, { -20631, 10, -4 }, { 1327, 10, -4 }, { 14051, 10, -4 }, { -11093, 10, -4 }, { 13677, 10, -4 }, { -10568, 10, -4 }, { 126, 10, -3 }, { 1783, 10, -4 }, { 1444, 10, -4 }, { 1004, 10, -4 }, { 136, 10, -3 }, { 1103, 10, -4 }, { 922, 10, -4 }, { -7119, 10, -4 }, { 1089, 10, -4 }, { 1336, 10, -4 }, { 851, 10, -4 }, { 1436, 10, -4 }, { 11838, 10, -4 }, { -8873, 10, -4 }, { 10964, 10, -4 }, { 11928, 10, -4 }, { -8784, 10, -4 }, { 9741, 10, -4 }, { -9743, 10, -4 }, { 1617, 10, -4 }, { 1148, 10, -4 }, { 22898, 10, -4 }, { 15269, 10, -4 }, { -11966, 10, -4 }, { -20168, 10, -4 }, { 14091, 10, -4 }, { 22701, 10, -4 }, { -19468, 10, -4 }, { -11304, 10, -4 }, { 11914, 10, -4 }, { -1068, 10, -4 }, { 1644, 10, -4 }, { 856, 10, -4 }, { 698, 10, -4 }, { -17581, 10, -4 }, { -3674, 10, -4 }, { 1705, 10, -4 }, { -12279, 10, -4 }, { 20007, 10, -4 }, { -17087, 10, -4 }, { 19411, 10, -4 }, { 2003, 10, -3 }, { -16814, 10, -4 }, { 1721, 10, -3 }, { -27803, 10, -4 }, { -21113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8020300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761643, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66065, 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 { "10050765 1 18338516335733558025", "10165383 225 18336829814220283372", "10411042 1 18267584594726422050", "11408170 132 18187080621241970269", "11445158 3 18339636733907906886", "11963148 33 18263923413599578619", "12166972 35 18129378216313233594", "12236239 1 18060422426735586329", "12730499 353 18339650035237141544", "12741549 16 12108326215134783436", "13383668 362 18270945943316998946", "13533116 47 18410576179885235313", "1361 4 18338514261775881591", "13692114 37 18340761663252684810", "13782708 43 18041562438726949307", "14118638 360 18410014343030333661", "14955137 171 18126564518997600370", "15064981 113 14563074920135773563", "15064986 266 18187937162622561513", "15082195 135 17895486915386018309", "15347591 1 18340485574254952145", "1577012 14 18130796655502117481", "16991971 28 18198636445558420494", "19303781 99 18196634225376674382", "19841028 212 18409728478955769051", "20028762 73 18271525295661105471", "20554085 129 11603407381589134318", "20771845 171 18040721406778887492", "21033650 10 16009594543087618845", "21049683 271 18335991874848413444", "21267235 1 18339361864533003899", "21344244 78 18130496441161043320", "21792934 111 18271232830210809177", "22149856 69 18201442454902782889", "22311459 1 18338234993552764873", "23081809 10 18273219686381901305", "23522609 53 18055946288512681889", "23523787 8 15141827003079316378", "23559900 14 17822302261952538464", "249057 25 17917718950922001313", "255183 451 18338804399347486230", "27425 322 15431181243544345804", "34797466 226 17167865292117378789", "44880568 143 17531239540434015189", "45377200 153 16342861109466786871", "5104073 3 18338525149116901769", "513532 50 14057012624398003734", "54039377 194 18341613659566860879", "5912855 24 18199460150922868175", "70251023 43 18337108939200211938", "9831232 110 18200035010983904407", "9962374 69 18411691080544895586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6205, 10, -1 }, { 216, 10, -1 }, { 407, 10, -2 }, { 122, 10, -2 }, { 5036, 10, -2 }, { 141, 10, -2 }, { -9, 10, -2 }, { 1161, 10, -2 }, { -289, 10, -2 }, { -1098, 10, -2 }, { -1, 10, -1 }, { -45, 10, -2 }, { -2, 10, -1 }, { -141, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1368735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 60, 33, 69, 71, 56, 24, 38, 50, 63, 77, 55, 76, 47, 27, 41, 18, 62, 75, 48, 19, 58, 32, 34, 51, 57, 15, 68, 52, 44, 43, 59, 53, 14, 72, 30, 66, 37, 20, 5, 9, 65, 17, 45, 73, 6, 23, 61, 49, 46, 26, 54, 12, 2, 16, 25, 4, 10, 21, 7, 39, 35, 40, 31, 22, 13, 3, 42, 28, 11, 67, 8, 29, 70, 74, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "11 0.27", "12 0.27", "13 -0.14", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.68", "20 0.28", "21 -0.05", "22 -0.2", "23 0.36", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 0.16", "31 0.72", "32 0.19", "4 0.03", "44 0.15", "45 0.15", "46 0.15", "49 0.27", "5 -0.62", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.4", "6 -0.62", "7 -0.9", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 7 donor", "4 5 6 7 31 cation", "5 4 17 18 21 22 rings", "6 13 15 16 17 18 19 rings", "6 24 25 26 28 29 32 rings", "6 3 8 9 10 11 12 rings", "6 5 6 23 27 30 31 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 9 } } }