PC-Compounds ::= { { id { id cid 6438704 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18 }, aid2 { 7, 32, 17, 18, 17, 5, 6, 7, 8, 19, 20, 9, 21, 11, 10, 22, 12, 13, 14, 15, 12, 23, 24, 16, 25, 26, 27, 28, 29, 30, 31, 17, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 9, lbottom 25, right 16, rtop 33, rbottom 17, parity opposite, 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 }, conformers { { x { { -28403, 10, -4 }, { 56116, 10, -4 }, { 46282, 10, -4 }, { -15134, 10, -4 }, { -27159, 10, -4 }, { -2895, 10, -4 }, { -16398, 10, -4 }, { -34529, 10, -4 }, { 8322, 10, -4 }, { -47282, 10, -4 }, { -5181, 10, -4 }, { 7179, 10, -4 }, { 21204, 10, -4 }, { -54078, 10, -4 }, { -5603, 10, -3 }, { 3321, 10, -3 }, { 45672, 10, -4 }, { 69104, 10, -4 }, { -23774, 10, -4 }, { -33364, 10, -4 }, { -2068, 10, -4 }, { -28723, 10, -4 }, { -5943, 10, -4 }, { 15585, 10, -4 }, { 20816, 10, -4 }, { -47388, 10, -4 }, { -62844, 10, -4 }, { -57306, 10, -4 }, { -50808, 10, -4 }, { -6145, 10, -3 }, { -63438, 10, -4 }, { -27263, 10, -4 }, { 34283, 10, -4 }, { 70106, 10, -4 }, { 7084, 10, -3 }, { 76538, 10, -4 } }, y { { -21869, 10, -4 }, { -2449, 10, -4 }, { 18274, 10, -4 }, { -2764, 10, -4 }, { 4166, 10, -4 }, { 3768, 10, -4 }, { -1543, 10, -3 }, { 12459, 10, -4 }, { -2505, 10, -4 }, { 11097, 10, -4 }, { -21702, 10, -4 }, { -15239, 10, -4 }, { 4245, 10, -4 }, { 19764, 10, -4 }, { 286, 10, -4 }, { -1826, 10, -4 }, { 6156, 10, -4 }, { 357, 10, -3 }, { 10972, 10, -4 }, { -3071, 10, -4 }, { 13704, 10, -4 }, { 20558, 10, -4 }, { -31602, 10, -4 }, { -20424, 10, -4 }, { 1503, 10, -3 }, { 27591, 10, -4 }, { 24654, 10, -4 }, { 13766, 10, -4 }, { -7591, 10, -4 }, { -4764, 10, -4 }, { 4712, 10, -4 }, { -30543, 10, -4 }, { -12554, 10, -4 }, { 10618, 10, -4 }, { 8592, 10, -4 }, { -4356, 10, -4 } }, z { { 85, 10, -4 }, { 1678, 10, -4 }, { -1076, 10, -4 }, { -569, 10, -3 }, { -11595, 10, -4 }, { -59, 10, -2 }, { -177, 10, -4 }, { -1459, 10, -4 }, { -477, 10, -4 }, { 2651, 10, -4 }, { 5245, 10, -4 }, { 5095, 10, -4 }, { -613, 10, -4 }, { 12869, 10, -4 }, { -312, 10, -3 }, { 683, 10, -4 }, { 272, 10, -4 }, { 1528, 10, -4 }, { -19535, 10, -4 }, { -1693, 10, -3 }, { -10248, 10, -4 }, { 2953, 10, -4 }, { 9664, 10, -4 }, { 9613, 10, -4 }, { -1999, 10, -4 }, { 16596, 10, -4 }, { 8502, 10, -4 }, { 21439, 10, -4 }, { -8541, 10, -4 }, { 4962, 10, -4 }, { -9863, 10, -4 }, { 4334, 10, -4 }, { 1831, 10, -4 }, { 9837, 10, -4 }, { -8037, 10, -4 }, { 2732, 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 "00623F3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 416662, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10493431 412 18335423452520808359", "106641 1 17967822660897445961", "11045977 3 14779557810918512405", "11405975 8 18335696187508259680", "12390115 104 18339094755978857043", "12596602 18 14129059205955526284", "12644460 14 17895749591427784018", "13533116 47 18130221542006368634", "13631057 29 18341606071451288391", "13914758 101 16271655473404163322", "14251752 14 15984824783601284644", "14251764 18 18333725836917233946", "15209294 21 18408604764558947563", "15501527 16 18334293180332126676", "18222031 100 9367339310762915100", "200 152 10159696893621063949", "20281389 69 18260261950074738996", "204376 136 18334294249768375319", "20621476 66 18411141333631899208", "20645477 56 18187078451517990102", "20645477 70 17131559332405740686", "21033648 29 17916571177063309032", "21236236 1 18336826493793416215", "21756936 100 18201433658519798093", "22224240 67 18187369814216369353", "23198884 109 17275105020286199557", "23402539 116 18343295994008423406", "23536379 177 17274821329011340972", "23559900 14 18412258468122011240", "25147074 1 18263905722734755307", "2838139 119 17917989473231518289", "2916195 48 18201433683820369969", "293599 30 18412263913075023073", "3009799 131 12391508659423072809", "347723 3 14333408947856379735", "3545911 37 18408884032027891740", "4214541 1 18335418010950238238", "474229 33 18333449842044505815", "5104073 3 18115300211334039000", "59682541 35 18262526991799541035", "59755656 520 18408601457054763359", "9996256 80 18410571794982368007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 1439, 10, -2 }, { 195, 10, -2 }, { 86, 10, -2 }, { 1296, 10, -2 }, { 64, 10, -2 }, { -2, 10, -2 }, { -797, 10, -2 }, { -194, 10, -2 }, { -151, 10, -2 }, { -45, 10, -2 }, { -81, 10, -2 }, { -16, 10, -2 }, { -77, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 721724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 205, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 89, 101, 93, 69, 98, 109, 19, 33, 53, 47, 10, 91, 97, 61, 73, 96, 70, 79, 103, 63, 51, 87, 66, 57, 88, 5, 18, 100, 38, 36, 104, 34, 41, 83, 94, 84, 44, 110, 40, 108, 42, 7, 82, 80, 92, 48, 58, 59, 45, 86, 90, 60, 20, 14, 68, 99, 17, 107, 12, 22, 15, 25, 46, 11, 30, 54, 85, 3, 31, 6, 9, 4, 102, 106, 56, 75, 64, 105, 50, 49, 76, 26, 8, 32, 43, 72, 52, 37, 35, 23, 24, 28, 21, 78, 65, 16, 74, 39, 77, 62, 55, 29, 67, 71, 27, 2, 13, 81 } } } } }, 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 -0.53", "10 -0.28", "11 -0.15", "12 -0.15", "13 -0.18", "14 0.14", "15 0.14", "16 -0.14", "17 0.71", "18 0.28", "2 -0.43", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "32 0.45", "33 0.15", "4 -0.14", "5 0.28", "6 -0.15", "7 0.08", "8 -0.29", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "4", "1 1 donor", "1 3 acceptor", "3 10 14 15 hydrophobe", "6 4 6 7 9 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }