PC-Compounds ::= { { id { id cid 70357058 }, 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 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 16, 16, 25, 51, 25, 6, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 44, 15, 16, 18, 17, 20, 19, 22, 21, 25, 21, 45, 23, 46, 47, 24, 48, 24, 49, 50 }, order { single, single, double, 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, double, single, double, single, double, single, single, double, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 7369, 10, -4 }, { 16665, 10, -4 }, { -7059, 10, -4 }, { -187, 10, -4 }, { -44075, 10, -4 }, { -35398, 10, -4 }, { -57889, 10, -4 }, { -2186, 10, -3 }, { -67121, 10, -4 }, { -13282, 10, -4 }, { -80948, 10, -4 }, { 358, 10, -4 }, { -90008, 10, -4 }, { 21954, 10, -4 }, { 34551, 10, -4 }, { 15198, 10, -4 }, { 40624, 10, -4 }, { 1544, 10, -3 }, { 33922, 10, -4 }, { 41252, 10, -4 }, { 21412, 10, -4 }, { 5322, 10, -3 }, { 53762, 10, -4 }, { 59735, 10, -4 }, { 2366, 10, -4 }, { -38879, 10, -4 }, { -45372, 10, -4 }, { -33859, 10, -4 }, { -40633, 10, -4 }, { -56572, 10, -4 }, { -62931, 10, -4 }, { -16656, 10, -4 }, { -23411, 10, -4 }, { -68242, 10, -4 }, { -62336, 10, -4 }, { -18497, 10, -4 }, { -11943, 10, -4 }, { -79975, 10, -4 }, { -85602, 10, -4 }, { -867, 10, -4 }, { 6094, 10, -4 }, { -91449, 10, -4 }, { -8577, 10, -3 }, { -99831, 10, -4 }, { 38408, 10, -4 }, { 36959, 10, -4 }, { 16484, 10, -4 }, { 58077, 10, -4 }, { 58841, 10, -4 }, { 69474, 10, -4 }, { -15838, 10, -4 } }, y { { -16387, 10, -4 }, { -18764, 10, -4 }, { 18531, 10, -4 }, { 654, 10, -3 }, { -4742, 10, -4 }, { -13967, 10, -4 }, { -201, 10, -3 }, { -16605, 10, -4 }, { 6995, 10, -4 }, { -26072, 10, -4 }, { 8902, 10, -4 }, { -28643, 10, -4 }, { 17153, 10, -4 }, { 309, 10, -4 }, { 708, 10, -4 }, { -12601, 10, -4 }, { 13237, 10, -4 }, { 12095, 10, -4 }, { 24999, 10, -4 }, { -11053, 10, -4 }, { 24416, 10, -4 }, { 13637, 10, -4 }, { -1047, 10, -3 }, { 1851, 10, -4 }, { 11939, 10, -4 }, { 4807, 10, -4 }, { -9201, 10, -4 }, { -9418, 10, -4 }, { -23471, 10, -4 }, { 2489, 10, -4 }, { -11623, 10, -4 }, { -7068, 10, -4 }, { -20985, 10, -4 }, { 2634, 10, -4 }, { 16775, 10, -4 }, { -35625, 10, -4 }, { -21681, 10, -4 }, { 13861, 10, -4 }, { -861, 10, -4 }, { -32997, 10, -4 }, { -35889, 10, -4 }, { 12242, 10, -4 }, { 27088, 10, -4 }, { 18432, 10, -4 }, { 3474, 10, -3 }, { -20888, 10, -4 }, { 33688, 10, -4 }, { 23156, 10, -4 }, { -1964, 10, -3 }, { 2298, 10, -4 }, { 18328, 10, -4 } }, z { { 3783, 10, -4 }, { -17142, 10, -4 }, { -6696, 10, -4 }, { -24742, 10, -4 }, { 6346, 10, -4 }, { -2242, 10, -4 }, { 319, 10, -4 }, { 4399, 10, -4 }, { 8583, 10, -4 }, { -4048, 10, -4 }, { 2344, 10, -4 }, { 2238, 10, -4 }, { 11357, 10, -4 }, { -3848, 10, -4 }, { 2349, 10, -4 }, { -6702, 10, -4 }, { 4882, 10, -4 }, { -7496, 10, -4 }, { 1142, 10, -4 }, { 6089, 10, -4 }, { -5006, 10, -4 }, { 11079, 10, -4 }, { 12238, 10, -4 }, { 14728, 10, -4 }, { -13952, 10, -4 }, { 7816, 10, -4 }, { 16285, 10, -4 }, { -12101, 10, -4 }, { -3833, 10, -4 }, { -9604, 10, -4 }, { -1302, 10, -4 }, { 5853, 10, -4 }, { 14333, 10, -4 }, { 18588, 10, -4 }, { 9922, 10, -4 }, { -535, 10, -3 }, { -14007, 10, -4 }, { -7381, 10, -4 }, { 564, 10, -4 }, { 12217, 10, -4 }, { -3662, 10, -4 }, { 21034, 10, -4 }, { 13137, 10, -4 }, { 6703, 10, -4 }, { 2984, 10, -4 }, { 4334, 10, -4 }, { -7826, 10, -4 }, { 13122, 10, -4 }, { 15082, 10, -4 }, { 19515, 10, -4 }, { -11071, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0431904200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573336, 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 { 35605, 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 { "10190108 129 17386000620766125138", "10906281 52 17679020654911437760", "11534866 41 16588315960681320043", "11578080 2 17557123310919119144", "11961588 58 14117514363348257407", "12107183 9 18409158922809870658", "12422481 6 18261109690465974067", "12633257 1 18337668719473147054", "13140716 1 18044368564352881658", "13583140 156 15625662864196776806", "14251764 30 13695582265563337265", "14294032 229 17773605017241274943", "14790565 3 17034446393902108724", "15238133 3 17821737151625753663", "15419008 145 18116144485729637121", "15420108 30 18270951444822334758", "173720 79 13470406656846306630", "17492 54 12463571806864653646", "17810953 82 18409455795354457213", "20511986 3 18130777971993368347", "20715895 44 18413673513215970155", "20721686 146 17845651577529143048", "20812841 46 18188490177683741763", "21298829 104 18343024368309990553", "21403212 168 18260260838041842499", "21421861 104 17750493201299380434", "21521239 73 9727641622112411960", "21591340 7 18411694397350846251", "21774942 28 17489315127348513961", "23569914 2 15695159755635672720", "350125 39 18189327035277285884", "3680242 22 18334859411324116307", "4340502 62 18342455920112614869", "445580 126 18341612595353110833", "5104073 3 18115866480579787779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1864, 10, -2 }, { 287, 10, -2 }, { 139, 10, -2 }, { 4616, 10, -2 }, { 57, 10, -2 }, { -46, 10, -2 }, { -999, 10, -2 }, { 112, 10, -1 }, { -45, 10, -2 }, { -24, 10, -2 }, { -68, 10, -2 }, { -18, 10, -2 }, { -83, 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 { 1019392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2808, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 60, 7, 37, 153, 39, 40, 146, 116, 9, 5, 69, 16, 157, 123, 92, 101, 54, 30, 152, 166, 125, 164, 133, 161, 126, 62, 29, 55, 119, 169, 117, 41, 142, 26, 122, 87, 132, 8, 73, 68, 15, 27, 109, 128, 165, 56, 131, 86, 12, 90, 46, 159, 11, 38, 154, 130, 96, 72, 168, 70, 45, 59, 6, 18, 3, 162, 13, 20, 129, 43, 19, 47, 98, 144, 2, 65, 108, 88, 49, 33, 110, 148, 167, 121, 82, 52, 149, 103, 95, 145, 158, 85, 22, 51, 44, 35, 127, 78, 21, 151, 10, 135, 91, 24, 4, 160, 28, 34, 97, 48, 14, 74, 61, 76, 36, 17, 89, 32, 50, 67, 75, 93, 66, 94, 83, 102, 114, 42, 53, 150, 147, 124, 23, 71, 57, 84, 136, 79, 137, 25, 80, 31, 134, 106, 143, 112, 81, 105, 115, 120, 111, 58, 113, 118, 156, 141, 163, 104, 155, 107, 100, 138, 63, 140, 64, 77, 99, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "12 0.28", "14 0.09", "16 0.63", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.63", "3 -0.65", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.5" } }, { 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 { 11, 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 { "7", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 25 anion", "6 14 15 17 18 19 21 rings", "6 15 17 20 22 23 24 rings" } } }, count { heavy-atom 25, 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 1 } } }