PC-Compounds ::= { { id { id cid 7092657 }, 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 { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 8, 51, 22, 4, 8, 9, 16, 5, 11, 23, 6, 12, 24, 7, 10, 25, 13, 17, 19, 14, 18, 10, 26, 27, 28, 29, 14, 30, 31, 15, 32, 33, 15, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 21, 48, 22, 49, 50, 22, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 14, bottom 3, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 15, bottom 20, below 34, 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 { { -50494, 10, -4 }, { 59329, 10, -4 }, { -26125, 10, -4 }, { -18431, 10, -4 }, { -4162, 10, -4 }, { 3812, 10, -4 }, { 18749, 10, -4 }, { -40158, 10, -4 }, { -18502, 10, -4 }, { -3863, 10, -4 }, { -28078, 10, -4 }, { 2822, 10, -4 }, { 24979, 10, -4 }, { -42059, 10, -4 }, { 17414, 10, -4 }, { -27483, 10, -4 }, { 19554, 10, -4 }, { -41633, 10, -4 }, { 27098, 10, -4 }, { 39952, 10, -4 }, { 39952, 10, -4 }, { 47329, 10, -4 }, { -17387, 10, -4 }, { -4667, 10, -4 }, { 4187, 10, -4 }, { -18368, 10, -4 }, { -23505, 10, -4 }, { -3615, 10, -4 }, { 1022, 10, -4 }, { -26289, 10, -4 }, { -27166, 10, -4 }, { -2411, 10, -4 }, { 2354, 10, -4 }, { 24069, 10, -4 }, { -48588, 10, -4 }, { -46701, 10, -4 }, { 22027, 10, -4 }, { 18014, 10, -4 }, { -17855, 10, -4 }, { -33232, 10, -4 }, { -32646, 10, -4 }, { 29879, 10, -4 }, { 13923, 10, -4 }, { 15687, 10, -4 }, { -40899, 10, -4 }, { -51568, 10, -4 }, { -34204, 10, -4 }, { 22524, 10, -4 }, { 4199, 10, -3 }, { 44017, 10, -4 }, { -59045, 10, -4 }, { 454, 10, -2 } }, y { { 9232, 10, -4 }, { 1365, 10, -4 }, { 5008, 10, -4 }, { -7391, 10, -4 }, { -8315, 10, -4 }, { 4471, 10, -4 }, { 393, 10, -3 }, { 2454, 10, -4 }, { 17484, 10, -4 }, { 1745, 10, -3 }, { -18897, 10, -4 }, { -21158, 10, -4 }, { -9278, 10, -4 }, { -12862, 10, -4 }, { -21777, 10, -4 }, { 559, 10, -3 }, { 4834, 10, -4 }, { 6435, 10, -4 }, { 15476, 10, -4 }, { -10391, 10, -4 }, { 14569, 10, -4 }, { 1771, 10, -4 }, { -674, 10, -3 }, { -8793, 10, -4 }, { 4408, 10, -4 }, { 18003, 10, -4 }, { 26598, 10, -4 }, { 19067, 10, -4 }, { 26158, 10, -4 }, { -27373, 10, -4 }, { -22574, 10, -4 }, { -29957, 10, -4 }, { -21839, 10, -4 }, { -8952, 10, -4 }, { -15244, 10, -4 }, { -17347, 10, -4 }, { -30726, 10, -4 }, { -22969, 10, -4 }, { 5551, 10, -4 }, { -2819, 10, -4 }, { 14769, 10, -4 }, { 4158, 10, -4 }, { -3095, 10, -4 }, { 14398, 10, -4 }, { 17301, 10, -4 }, { 3696, 10, -4 }, { 1687, 10, -4 }, { 25306, 10, -4 }, { -115, 10, -2 }, { -1918, 10, -3 }, { 6199, 10, -4 }, { 23218, 10, -4 } }, z { { -3058, 10, -4 }, { 6871, 10, -4 }, { -2276, 10, -4 }, { 2758, 10, -4 }, { -2834, 10, -4 }, { 1452, 10, -4 }, { -3542, 10, -4 }, { 4047, 10, -4 }, { 2473, 10, -4 }, { -2325, 10, -4 }, { 66, 10, -4 }, { 1865, 10, -4 }, { 2013, 10, -4 }, { 236, 10, -3 }, { -2544, 10, -4 }, { -17777, 10, -4 }, { -18968, 10, -4 }, { 18785, 10, -4 }, { 1857, 10, -4 }, { -947, 10, -4 }, { 5519, 10, -4 }, { 4204, 10, -4 }, { 13696, 10, -4 }, { -13761, 10, -4 }, { 12466, 10, -4 }, { 13425, 10, -4 }, { -1011, 10, -4 }, { -13139, 10, -4 }, { 217, 10, -3 }, { 6762, 10, -4 }, { -10216, 10, -4 }, { -2056, 10, -4 }, { 1281, 10, -3 }, { 12999, 10, -4 }, { -6122, 10, -4 }, { 1122, 10, -3 }, { 1811, 10, -4 }, { -13421, 10, -4 }, { -22942, 10, -4 }, { -21788, 10, -4 }, { -20828, 10, -4 }, { -22575, 10, -4 }, { -23956, 10, -4 }, { -22656, 10, -4 }, { 19975, 10, -4 }, { 22538, 10, -4 }, { 25249, 10, -4 }, { 2459, 10, -4 }, { -11641, 10, -4 }, { 42, 10, -2 }, { 443, 10, -4 }, { 9123, 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 "006C39B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 817525, 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 { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist 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"7364860 26 18270965622640623870", "9709674 26 18411425007209989230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44101, 10, -2 }, { 1006, 10, -2 }, { 203, 10, -2 }, { 117, 10, -2 }, { 312, 10, -2 }, { 55, 10, -2 }, { 26, 10, -2 }, { -113, 10, -2 }, { -25, 10, -1 }, { 1, 10, -2 }, { -7, 10, -2 }, { -58, 10, -2 }, { -3, 10, -1 }, { 13, 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 { 944493, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2436, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "19 -0.29", "2 -0.57", "20 0.06", "21 -0.14", "22 0.49", "48 0.15", "51 0.4", "52 0.15", "7 0.14", "8 0.28" } }, { 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 { 16, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 3 4 8 11 14 rings", "6 3 4 5 6 9 10 rings", "6 5 6 7 12 13 15 rings", "6 7 13 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }