PC-Compounds ::= { { id { id cid 70691677 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 5, 6, 7, 13, 15, 17, 14, 35, 16, 36, 18, 15, 19, 20, 22, 23, 24, 20, 21, 19, 25, 22, 25, 51, 52, 15, 16, 29, 30, 17, 31, 18, 32, 33, 34, 21, 37, 22, 26, 27, 38, 28, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 8, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 18, below 32, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 48845, 10, -4 }, { 23914, 10, -4 }, { 11626, 10, -4 }, { 34511, 10, -4 }, { 43562, 10, -4 }, { 61966, 10, -4 }, { 38101, 10, -4 }, { 7, 10, -2 }, { -42093, 10, -4 }, { -11714, 10, -4 }, { -16853, 10, -4 }, { -38975, 10, -4 }, { 50679, 10, -4 }, { 18307, 10, -4 }, { 13016, 10, -4 }, { 32939, 10, -4 }, { 3619, 10, -3 }, { 40921, 10, -4 }, { -12305, 10, -4 }, { 54, 10, -3 }, { -19842, 10, -4 }, { -33676, 10, -4 }, { -5513, 10, -3 }, { -37874, 10, -4 }, { -30362, 10, -4 }, { -65973, 10, -4 }, { -55645, 10, -4 }, { -35375, 10, -4 }, { 17337, 10, -4 }, { 10125, 10, -4 }, { 39241, 10, -4 }, { 43491, 10, -4 }, { 33237, 10, -4 }, { 50055, 10, -4 }, { 16307, 10, -4 }, { 43966, 10, -4 }, { 9585, 10, -4 }, { -5698, 10, -3 }, { -29164, 10, -4 }, { -45545, 10, -4 }, { -34949, 10, -4 }, { -75882, 10, -4 }, { -65122, 10, -4 }, { -65681, 10, -4 }, { -65, 10, -1 }, { -47375, 10, -4 }, { -55159, 10, -4 }, { -4422, 10, -3 }, { -26982, 10, -4 }, { -33091, 10, -4 }, { 42053, 10, -4 }, { 58242, 10, -4 } }, y { { 25167, 10, -4 }, { -817, 10, -3 }, { -33715, 10, -4 }, { -35656, 10, -4 }, { 10864, 10, -4 }, { 23143, 10, -4 }, { 30766, 10, -4 }, { -735, 10, -3 }, { 9418, 10, -4 }, { 10686, 10, -4 }, { -2373, 10, -3 }, { -13701, 10, -4 }, { 35052, 10, -4 }, { -21832, 10, -4 }, { -15861, 10, -4 }, { -24041, 10, -4 }, { -1185, 10, -3 }, { 82, 10, -4 }, { -11425, 10, -4 }, { 5999, 10, -4 }, { -98, 10, -4 }, { -1544, 10, -4 }, { 7463, 10, -4 }, { 22906, 10, -4 }, { -23889, 10, -4 }, { 12331, 10, -4 }, { 1492, 10, -3 }, { 24067, 10, -4 }, { -14618, 10, -4 }, { -23502, 10, -4 }, { -25263, 10, -4 }, { -14068, 10, -4 }, { 3259, 10, -4 }, { -2441, 10, -4 }, { -3739, 10, -3 }, { -36453, 10, -4 }, { 11776, 10, -4 }, { -3139, 10, -4 }, { 26046, 10, -4 }, { 30306, 10, -4 }, { -33474, 10, -4 }, { 9988, 10, -4 }, { 7391, 10, -4 }, { 23137, 10, -4 }, { 12665, 10, -4 }, { 11887, 10, -4 }, { 25793, 10, -4 }, { 21094, 10, -4 }, { 17981, 10, -4 }, { 34463, 10, -4 }, { 3775, 10, -3 }, { 32517, 10, -4 } }, z { { -1955, 10, -4 }, { 10079, 10, -4 }, { -12157, 10, -4 }, { 3002, 10, -4 }, { 4013, 10, -4 }, { -7824, 10, -4 }, { -9951, 10, -4 }, { 2581, 10, -4 }, { -1444, 10, -4 }, { -1604, 10, -4 }, { 6269, 10, -4 }, { 388, 10, -3 }, { 11935, 10, -4 }, { -8415, 10, -4 }, { 4583, 10, -4 }, { -5134, 10, -4 }, { 34, 10, -2 }, { -4791, 10, -4 }, { 3465, 10, -4 }, { -479, 10, -4 }, { 836, 10, -4 }, { 1112, 10, -4 }, { -753, 10, -3 }, { 1883, 10, -4 }, { 6252, 10, -4 }, { 1997, 10, -4 }, { -20798, 10, -4 }, { 16796, 10, -4 }, { -16622, 10, -4 }, { 11898, 10, -4 }, { -1399, 10, -3 }, { 11267, 10, -4 }, { -11919, 10, -4 }, { -10281, 10, -4 }, { -19846, 10, -4 }, { 5136, 10, -4 }, { -1797, 10, -4 }, { -9651, 10, -4 }, { -3942, 10, -4 }, { -633, 10, -4 }, { 8432, 10, -4 }, { -205, 10, -3 }, { 1174, 10, -3 }, { 3697, 10, -4 }, { -2604, 10, -3 }, { -27316, 10, -4 }, { -19649, 10, -4 }, { 22534, 10, -4 }, { 20262, 10, -4 }, { 19374, 10, -4 }, { 16835, 10, -4 }, { 18422, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436AB5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68394, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76395, 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 { "10906281 52 17988092106294873585", "11578080 2 16879041136536418446", "11796584 16 14476375121049450631", "12422481 6 17676478484579244580", "12925494 130 18411983572228908481", "14251751 18 9871481906543109952", "14528608 73 18342737425011444628", "14790565 3 18194969531055638633", "15082195 135 18271226305448318927", "15961568 22 18186521016350803484", "17844677 252 18267591200011570353", "17980427 23 17750235970600711398", "21033648 144 18334290968165552445", "21033648 29 17240481360963672565", "21315764 268 18188487952579237837", "21521721 280 18410297974401731137", "21859007 373 17097474428472798277", "23559900 14 18339361851590463026", "245318 6 17461738473628136420", "3298306 158 18270119153379768940", "34797466 226 17988932154104770045", "474 4 18408605851201491336", "5104073 3 18187368722413949003", "550186 72 18051413169400031301", "67856867 119 18408879634108520514", "9709674 26 18055921995950639655", "9981440 41 18190463951216087242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51497, 10, -2 }, { 1433, 10, -2 }, { 42, 10, -1 }, { 116, 10, -2 }, { 291, 10, -2 }, { 11, 10, -2 }, { 2, 10, -1 }, { 1182, 10, -2 }, { 225, 10, -2 }, { -568, 10, -2 }, { -1, 10, -1 }, { 83, 10, -2 }, { 46, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1071436, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 22, 52, 20, 75, 65, 21, 24, 13, 29, 48, 34, 78, 15, 87, 82, 51, 67, 36, 81, 86, 28, 31, 84, 64, 35, 70, 26, 76, 30, 12, 80, 74, 45, 18, 25, 33, 60, 7, 63, 47, 11, 57, 23, 58, 39, 50, 79, 55, 41, 17, 2, 53, 72, 66, 16, 73, 43, 38, 6, 68, 40, 85, 83, 27, 9, 10, 62, 44, 56, 3, 54, 19, 71, 37, 14, 32, 49, 77, 5, 69, 46, 59, 61, 8, 42, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.62", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.98", "14 0.28", "15 0.54", "16 0.28", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.37", "24 0.37", "25 0.47", "3 -0.68", "35 0.4", "36 0.4", "37 0.15", "4 -0.68", "41 0.15", "5 -0.46", "51 0.42", "52 0.42", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.84" } }, { 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 { 8, 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 { "15", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 11 12 25 cation", "3 23 26 27 hydrophobe", "3 8 10 20 cation", "3 9 12 22 cation", "5 2 14 15 16 17 rings", "5 8 10 19 20 21 rings", "6 11 12 19 21 22 25 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }