PC-Compounds ::= { { id { id cid 45527914 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 21, 15, 22, 6, 17, 16, 9, 16, 33, 18, 8, 9, 25, 26, 10, 27, 28, 29, 30, 14, 31, 32, 17, 19, 23, 16, 18, 34, 35, 15, 19, 36, 37, 38, 24, 20, 20, 39, 40, 22, 41, 42, 43, 44, 24, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4299, 10, -3 }, { 63586, 10, -4 }, { 8414, 10, -4 }, { -29148, 10, -4 }, { -47251, 10, -4 }, { -5037, 10, -4 }, { -59663, 10, -4 }, { -64175, 10, -4 }, { -57403, 10, -4 }, { -6681, 10, -3 }, { 24119, 10, -4 }, { -25282, 10, -4 }, { 40485, 10, -4 }, { -70978, 10, -4 }, { 50446, 10, -4 }, { -33766, 10, -4 }, { 106, 10, -2 }, { -10548, 10, -4 }, { 2734, 10, -3 }, { -1157, 10, -4 }, { 55674, 10, -4 }, { 66352, 10, -4 }, { 34019, 10, -4 }, { 47191, 10, -4 }, { -5043, 10, -3 }, { -67263, 10, -4 }, { -73296, 10, -4 }, { -56516, 10, -4 }, { -54463, 10, -4 }, { -66593, 10, -4 }, { -57779, 10, -4 }, { -74692, 10, -4 }, { -50144, 10, -4 }, { -27039, 10, -4 }, { -28679, 10, -4 }, { -80156, 10, -4 }, { -63148, 10, -4 }, { -72831, 10, -4 }, { 19766, 10, -4 }, { -2815, 10, -4 }, { 58054, 10, -4 }, { 54788, 10, -4 }, { 7615, 10, -3 }, { 66946, 10, -4 }, { 31871, 10, -4 }, { 54858, 10, -4 } }, y { { 24245, 10, -4 }, { 4846, 10, -4 }, { -24561, 10, -4 }, { -11803, 10, -4 }, { -10916, 10, -4 }, { -27234, 10, -4 }, { 6048, 10, -4 }, { 13312, 10, -4 }, { -8793, 10, -4 }, { 28121, 10, -4 }, { -691, 10, -3 }, { -14345, 10, -4 }, { 10803, 10, -4 }, { 3545, 10, -3 }, { 1412, 10, -4 }, { -12266, 10, -4 }, { -1122, 10, -3 }, { -1533, 10, -3 }, { 6628, 10, -4 }, { -4884, 10, -4 }, { 27694, 10, -4 }, { 18067, 10, -4 }, { -16256, 10, -4 }, { -12107, 10, -4 }, { 10622, 10, -4 }, { 7172, 10, -4 }, { 8629, 10, -4 }, { 12458, 10, -4 }, { -13789, 10, -4 }, { -13526, 10, -4 }, { 3283, 10, -3 }, { 29178, 10, -4 }, { -11441, 10, -4 }, { -5961, 10, -4 }, { -23475, 10, -4 }, { 31178, 10, -4 }, { 34877, 10, -4 }, { 46015, 10, -4 }, { 14089, 10, -4 }, { 5667, 10, -4 }, { 37899, 10, -4 }, { 27608, 10, -4 }, { 21001, 10, -4 }, { 1784, 10, -3 }, { -26877, 10, -4 }, { -1946, 10, -3 } }, z { { 1342, 10, -4 }, { -4178, 10, -4 }, { 2418, 10, -4 }, { -13622, 10, -4 }, { 897, 10, -4 }, { 4666, 10, -4 }, { -11675, 10, -4 }, { 996, 10, -4 }, { -9054, 10, -4 }, { -1721, 10, -4 }, { 1575, 10, -4 }, { 10149, 10, -4 }, { 448, 10, -4 }, { 10932, 10, -4 }, { -2337, 10, -4 }, { -2249, 10, -4 }, { 3656, 10, -4 }, { 7202, 10, -4 }, { 2556, 10, -4 }, { 6697, 10, -4 }, { -4294, 10, -4 }, { 522, 10, -4 }, { -1475, 10, -4 }, { -3451, 10, -4 }, { -15436, 10, -4 }, { -19496, 10, -4 }, { 4894, 10, -4 }, { 8795, 10, -4 }, { -18348, 10, -4 }, { -544, 10, -3 }, { -5778, 10, -4 }, { -9265, 10, -4 }, { 10623, 10, -4 }, { 17002, 10, -4 }, { 15192, 10, -4 }, { 15096, 10, -4 }, { 18561, 10, -4 }, { 8756, 10, -4 }, { 484, 10, -3 }, { 8317, 10, -4 }, { -1139, 10, -4 }, { -15229, 10, -4 }, { -3371, 10, -4 }, { 11474, 10, -4 }, { -236, 10, -3 }, { -5739, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6B36A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 398761, 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 { 45714, 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 { "10595046 47 18411693314497543455", "13167372 99 18409727344018220537", "13690498 29 17630876304864490167", "14394314 77 18338239255131188661", "14931854 50 18130799988106822448", "15183329 4 17275106124493617499", "190975 80 9295282820932716854", "19438510 23 18113620071493040371", "20281389 69 17821721733009334311", "20715895 44 18408885161662397280", "21033648 29 18262793107350922984", "21298829 104 18409169921741106380", "21424621 283 18260830384658881275", "21585482 111 18189333477343706253", "21774942 28 18201436943990743464", "23389318 12 11599709693471324336", "23569914 152 17484823527595641470", "270888 7 18408602540003291073", "2748736 6 18408315601496201841", "2838139 119 18339358664444414063", "29717793 49 17632306683365559174", "3014063 24 9295278440171647649", "3633792 109 18272375235713828218", "406291 66 8646186149125308801", "44555599 121 18340771442534346265", "445580 204 18412824685812646641", "465052 167 8430324545506424202", "5104073 3 17675922097330654995", "5385378 56 17749665212534298538", "5718773 13 9583508816376178285", "5911458 16 18129668487758155801", "59682541 35 8430320092226530500", "6328613 192 18341611487067412337", "636775 72 18266737064002795872", "7970288 3 9655578504767796089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46047, 10, -2 }, { 2091, 10, -2 }, { 345, 10, -2 }, { 94, 10, -2 }, { 1537, 10, -2 }, { 232, 10, -2 }, { 6, 10, -2 }, { 2054, 10, -2 }, { 264, 10, -2 }, { 245, 10, -2 }, { -58, 10, -2 }, { 115, 10, -2 }, { -2, 10, -2 }, { -126, 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 { 972285, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 89, 92, 46, 68, 87, 29, 32, 118, 122, 5, 44, 100, 21, 78, 28, 13, 120, 63, 82, 14, 75, 95, 77, 123, 103, 102, 20, 11, 62, 50, 69, 39, 30, 65, 7, 41, 53, 121, 98, 27, 73, 60, 59, 109, 101, 67, 36, 108, 3, 42, 16, 112, 85, 56, 107, 17, 90, 55, 74, 91, 117, 83, 76, 113, 111, 110, 47, 37, 106, 88, 105, 52, 116, 70, 34, 72, 25, 45, 26, 35, 96, 61, 71, 114, 49, 15, 6, 86, 4, 104, 19, 81, 64, 84, 51, 10, 31, 18, 9, 79, 23, 66, 24, 119, 33, 80, 97, 38, 48, 43, 58, 99, 115, 40, 2, 94, 54, 12, 57, 93, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "11 0.05", "12 0.24", "13 0.08", "15 0.08", "16 0.57", "17 0.09", "18 0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 -0.15", "24 -0.15", "3 -0.02", "33 0.37", "39 0.15", "4 -0.57", "40 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 -0.41", "9 0.3" } }, { 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 { 88, 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 { "9", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 6 17 18 20 rings", "6 1 2 13 15 21 22 rings", "6 11 13 15 19 23 24 rings" } } }, count { heavy-atom 24, 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 } } }