PC-Compounds ::= { { id { id cid 20998227 }, 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 }, element { s, o, o, 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, 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, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 19, 20, 6, 8, 9, 25, 19, 21, 31, 9, 12, 8, 14, 17, 32, 33, 11, 11, 13, 16, 34, 13, 35, 36, 15, 37, 22, 24, 18, 38, 23, 39, 19, 31, 21, 26, 27, 23, 40, 41, 42, 43, 44, 30, 45, 46, 28, 47, 29, 48, 29, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, triple, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 10, lbottom 38, right 18, rtop 19, rbottom 31, parity any, type planar } }, 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 }, conformers { { x { { 50176, 10, -4 }, { -35158, 10, -4 }, { -22972, 10, -4 }, { 49352, 10, -4 }, { 1551, 10, -3 }, { -21613, 10, -4 }, { -55606, 10, -4 }, { -41922, 10, -4 }, { -15496, 10, -4 }, { 6142, 10, -4 }, { -1618, 10, -4 }, { -13852, 10, -4 }, { 25, 10, -4 }, { -5756, 10, -3 }, { -70282, 10, -4 }, { 20773, 10, -4 }, { -66375, 10, -4 }, { 27785, 10, -4 }, { 41907, 10, -4 }, { 65212, 10, -4 }, { 62745, 10, -4 }, { -8105, 10, -3 }, { -79097, 10, -4 }, { -72373, 10, -4 }, { -22066, 10, -4 }, { 78251, 10, -4 }, { 73735, 10, -4 }, { 88948, 10, -4 }, { 86743, 10, -4 }, { -3115, 10, -3 }, { 20886, 10, -4 }, { -4266, 10, -3 }, { -36396, 10, -4 }, { 3164, 10, -4 }, { -18472, 10, -4 }, { 5945, 10, -4 }, { -49157, 10, -4 }, { 26033, 10, -4 }, { -64976, 10, -4 }, { -91009, 10, -4 }, { -8748, 10, -3 }, { -82705, 10, -4 }, { -65923, 10, -4 }, { -70122, 10, -4 }, { -25145, 10, -4 }, { -11808, 10, -4 }, { 80049, 10, -4 }, { 72127, 10, -4 }, { 99122, 10, -4 }, { 95188, 10, -4 }, { -30735, 10, -4 }, { -28274, 10, -4 }, { -41509, 10, -4 } }, y { { 16192, 10, -4 }, { -13701, 10, -4 }, { 8936, 10, -4 }, { -9463, 10, -4 }, { 19961, 10, -4 }, { -12302, 10, -4 }, { -8963, 10, -4 }, { -15001, 10, -4 }, { -933, 10, -4 }, { -9661, 10, -4 }, { 387, 10, -4 }, { -22351, 10, -4 }, { -2103, 10, -3 }, { 4531, 10, -4 }, { 1014, 10, -3 }, { -8266, 10, -4 }, { -16847, 10, -4 }, { 146, 10, -3 }, { 1269, 10, -4 }, { 7854, 10, -4 }, { -5848, 10, -4 }, { 2256, 10, -4 }, { -11238, 10, -4 }, { 24567, 10, -4 }, { 21923, 10, -4 }, { 13063, 10, -4 }, { -14625, 10, -4 }, { 416, 10, -3 }, { -9508, 10, -4 }, { 31371, 10, -4 }, { 11666, 10, -4 }, { -25633, 10, -4 }, { -10035, 10, -4 }, { 9116, 10, -4 }, { -31298, 10, -4 }, { -2895, 10, -3 }, { 10691, 10, -4 }, { -16158, 10, -4 }, { -27366, 10, -4 }, { 6509, 10, -4 }, { -17374, 10, -4 }, { 26521, 10, -4 }, { 27744, 10, -4 }, { 30695, 10, -4 }, { 21442, 10, -4 }, { 25728, 10, -4 }, { 23722, 10, -4 }, { -2532, 10, -3 }, { 7985, 10, -4 }, { -16281, 10, -4 }, { 41442, 10, -4 }, { 31856, 10, -4 }, { 27832, 10, -4 } }, z { { -334, 10, -3 }, { 5778, 10, -4 }, { 16324, 10, -4 }, { -811, 10, -4 }, { -16143, 10, -4 }, { 5366, 10, -4 }, { -5521, 10, -4 }, { -6712, 10, -4 }, { 10646, 10, -4 }, { 4373, 10, -4 }, { 1015, 10, -3 }, { -411, 10, -4 }, { -909, 10, -4 }, { -847, 10, -3 }, { -7359, 10, -4 }, { 3846, 10, -4 }, { -1467, 10, -4 }, { -257, 10, -3 }, { -2113, 10, -4 }, { -2035, 10, -4 }, { -749, 10, -4 }, { -3302, 10, -4 }, { -358, 10, -4 }, { -10515, 10, -4 }, { 10499, 10, -4 }, { -2141, 10, -4 }, { 471, 10, -4 }, { -917, 10, -4 }, { 374, 10, -4 }, { 18074, 10, -4 }, { -1006, 10, -3 }, { -9302, 10, -4 }, { -14805, 10, -4 }, { 14533, 10, -4 }, { -4494, 10, -4 }, { -5432, 10, -4 }, { -11586, 10, -4 }, { 9209, 10, -4 }, { 876, 10, -4 }, { -2378, 10, -4 }, { 281, 10, -3 }, { -1358, 10, -3 }, { -18778, 10, -4 }, { -173, 10, -3 }, { -12, 10, -4 }, { 11017, 10, -4 }, { -3145, 10, -4 }, { 1485, 10, -4 }, { -976, 10, -4 }, { 1315, 10, -4 }, { 13831, 10, -4 }, { 28629, 10, -4 }, { 17753, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0140685300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953072, 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 { 40675, 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 11025515021389265611", "10050765 1 18056204565800930786", "10076449 9 17240482507202638276", "10190206 1 18130507436488687481", "106641 1 10665229246149661591", "10669705 176 18340769243463370876", "10670039 82 18343299241753123273", "11135926 11 16702306754538124879", "11672396 167 18199752441566343782", "12107698 1 17346880065611212552", "12539747 91 16558740209515150066", "12664476 115 18409163312909518277", "13726171 33 18044369419579361829", "13811026 1 18344149189256511934", "13914758 101 18259702298318142664", "14068700 675 18201719591393468025", "14118638 360 17131561548466706150", "14251764 18 11530481142429871890", "14294032 229 18198911305974421553", "15183329 4 17749100102269868311", "15347591 1 17825396438403377590", "15461852 350 18273220781144952324", "15849732 13 18335701667570258862", "19841028 212 17894906292512995610", "21298829 104 18260548913539326900", "21792961 116 18411138044235641979", "23559900 14 18129655451656004688", "249057 3 17894911875168307791", "335352 9 18187365458660913622", "3633792 109 18412265004608944898", "4098825 35 18261106344866071519", "4325135 7 15123793993689808926", "4353968 344 18059014982515247892", "4625314 4 11600007652221812883", "59682541 35 8646766690699720118", "5969126 39 15985107392734159897", "6081469 158 18343865511831912252", "6691757 9 17775016716270671835", "99344 41 18409166589051927287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62011, 10, -2 }, { 2809, 10, -2 }, { 252, 10, -2 }, { 114, 10, -2 }, { 1507, 10, -2 }, { 108, 10, -2 }, { 19, 10, -2 }, { 117, 10, -2 }, { -608, 10, -2 }, { -27, 10, -1 }, { 29, 10, -2 }, { -107, 10, -2 }, { 71, 10, -2 }, { -58, 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 { 1338158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 117, 81, 133, 19, 66, 111, 51, 121, 62, 80, 79, 118, 29, 136, 31, 113, 59, 27, 84, 91, 135, 128, 99, 112, 2, 60, 11, 54, 106, 43, 86, 73, 68, 58, 119, 46, 87, 22, 107, 63, 122, 24, 98, 55, 103, 134, 143, 126, 37, 125, 23, 115, 102, 5, 116, 141, 138, 129, 34, 140, 110, 3, 38, 17, 56, 127, 45, 105, 28, 94, 130, 61, 90, 21, 36, 92, 114, 123, 25, 32, 48, 137, 108, 83, 142, 50, 71, 67, 96, 41, 89, 74, 15, 109, 95, 30, 139, 12, 64, 131, 49, 13, 100, 10, 124, 144, 9, 35, 77, 82, 75, 76, 88, 14, 26, 4, 7, 104, 120, 18, 85, 20, 97, 52, 69, 6, 16, 33, 47, 44, 145, 39, 101, 132, 65, 42, 40, 72, 70, 78, 8, 53, 93, 57 } } } } }, 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 -0.08", "10 0.03", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.18", "17 -0.15", "18 0.11", "19 0.33", "2 -0.36", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 0.14", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "31 0.49", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "6 0.08", "7 -0.14", "8 0.42", "9 0.08" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 19 20 21 rings", "6 20 21 26 27 28 29 rings", "6 6 9 10 11 12 13 rings", "6 7 14 15 17 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }