PC-Compound ::= { id { id cid 9938798 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { cl, s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 37, 39, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 38, 19, 21, 26, 41, 28, 34, 42, 40, 78, 40, 20, 21, 21, 28, 58, 23, 24, 31, 12, 13, 17, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 16, 50, 51, 52, 53, 18, 54, 55, 19, 56, 57, 20, 22, 26, 27, 28, 29, 25, 33, 29, 30, 36, 34, 59, 60, 32, 37, 40, 61, 62, 35, 39, 35, 63, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 60379, 10, -4 }, { 6683, 10, -4 }, { 27156, 10, -4 }, { -22217, 10, -4 }, { 49585, 10, -4 }, { -48875, 10, -4 }, { -50336, 10, -4 }, { 5027, 10, -4 }, { -15673, 10, -4 }, { -49569, 10, -4 }, { 53411, 10, -4 }, { 63755, 10, -4 }, { 58648, 10, -4 }, { 77277, 10, -4 }, { 7218, 10, -3 }, { 82409, 10, -4 }, { 4014, 10, -3 }, { 34188, 10, -4 }, { 20988, 10, -4 }, { 18392, 10, -4 }, { -2069, 10, -4 }, { 28511, 10, -4 }, { -39122, 10, -4 }, { -61177, 10, -4 }, { -57504, 10, -4 }, { 32618, 10, -4 }, { 34285, 10, -4 }, { -25121, 10, -4 }, { -43303, 10, -4 }, { -67617, 10, -4 }, { -48936, 10, -4 }, { -80997, 10, -4 }, { -74508, 10, -4 }, { 44131, 10, -4 }, { -84368, 10, -4 }, { 42464, 10, -4 }, { -64341, 10, -4 }, { 48222, 10, -4 }, { -91991, 10, -4 }, { -49471, 10, -4 }, { 15614, 10, -4 }, { 6113, 10, -3 }, { 51715, 10, -4 }, { 60564, 10, -4 }, { 65009, 10, -4 }, { 59623, 10, -4 }, { 51463, 10, -4 }, { 84564, 10, -4 }, { 76351, 10, -4 }, { 70954, 10, -4 }, { 75892, 10, -4 }, { 84705, 10, -4 }, { 91768, 10, -4 }, { 41563, 10, -4 }, { 33089, 10, -4 }, { 40851, 10, -4 }, { 32919, 10, -4 }, { -19031, 10, -4 }, { 31148, 10, -4 }, { -37152, 10, -4 }, { -39845, 10, -4 }, { -57443, 10, -4 }, { -77268, 10, -4 }, { -94777, 10, -4 }, { 45606, 10, -4 }, { -67901, 10, -4 }, { -68888, 10, -4 }, { -53568, 10, -4 }, { -91967, 10, -4 }, { -101851, 10, -4 }, { -90969, 10, -4 }, { 784, 10, -3 }, { 18345, 10, -4 }, { 11637, 10, -4 }, { 64636, 10, -4 }, { 5861, 10, -3 }, { 69164, 10, -4 }, { -49215, 10, -4 } }, y { { -43852, 10, -4 }, { 19265, 10, -4 }, { -19758, 10, -4 }, { -14677, 10, -4 }, { -2468, 10, -3 }, { -42583, 10, -4 }, { -25897, 10, -4 }, { -5488, 10, -4 }, { 6713, 10, -4 }, { -6614, 10, -4 }, { 30122, 10, -4 }, { 19974, 10, -4 }, { 37568, 10, -4 }, { 26552, 10, -4 }, { 44116, 10, -4 }, { 34016, 10, -4 }, { 23216, 10, -4 }, { 16831, 10, -4 }, { 10184, 10, -4 }, { -2585, 10, -4 }, { 5286, 10, -4 }, { -12564, 10, -4 }, { 1452, 10, -4 }, { 702, 10, -4 }, { 13733, 10, -4 }, { -20863, 10, -4 }, { -13936, 10, -4 }, { -3144, 10, -4 }, { 13972, 10, -4 }, { 2338, 10, -3 }, { -20673, 10, -4 }, { 19641, 10, -4 }, { -3178, 10, -4 }, { -23574, 10, -4 }, { 656, 10, -3 }, { -305, 10, -2 }, { 37523, 10, -4 }, { -31855, 10, -4 }, { 29611, 10, -4 }, { -29553, 10, -4 }, { -27669, 10, -4 }, { -16773, 10, -4 }, { 37546, 10, -4 }, { 15343, 10, -4 }, { 11901, 10, -4 }, { 30597, 10, -4 }, { 45263, 10, -4 }, { 1893, 10, -3 }, { 33547, 10, -4 }, { 52128, 10, -4 }, { 48793, 10, -4 }, { 26814, 10, -4 }, { 3916, 10, -3 }, { 15657, 10, -4 }, { 30575, 10, -4 }, { 9225, 10, -4 }, { 24408, 10, -4 }, { 15982, 10, -4 }, { -7541, 10, -4 }, { 22494, 10, -4 }, { -22559, 10, -4 }, { -22981, 10, -4 }, { -13335, 10, -4 }, { 3685, 10, -4 }, { -36912, 10, -4 }, { 44431, 10, -4 }, { 40156, 10, -4 }, { 39137, 10, -4 }, { 3358, 10, -3 }, { 25131, 10, -4 }, { 37847, 10, -4 }, { -26169, 10, -4 }, { -38259, 10, -4 }, { -24678, 10, -4 }, { -19196, 10, -4 }, { -6124, 10, -4 }, { -18933, 10, -4 }, { -48641, 10, -4 } }, z { { -4619, 10, -4 }, { 9534, 10, -4 }, { 25059, 10, -4 }, { -2638, 10, -4 }, { -25099, 10, -4 }, { -22, 10, -2 }, { -17603, 10, -4 }, { 227, 10, -3 }, { 4083, 10, -4 }, { 272, 10, -3 }, { 1633, 10, -4 }, { 6688, 10, -4 }, { -10722, 10, -4 }, { 9339, 10, -4 }, { -8043, 10, -4 }, { -2936, 10, -4 }, { -1454, 10, -4 }, { 11084, 10, -4 }, { 8098, 10, -4 }, { 4199, 10, -4 }, { 4795, 10, -4 }, { 2161, 10, -4 }, { 125, 10, -4 }, { 1591, 10, -4 }, { -1838, 10, -4 }, { 12611, 10, -4 }, { -10473, 10, -4 }, { 454, 10, -4 }, { -2721, 10, -4 }, { -3629, 10, -4 }, { 6153, 10, -4 }, { -193, 10, -3 }, { 3324, 10, -4 }, { -12654, 10, -4 }, { 1491, 10, -4 }, { 10433, 10, -4 }, { -7306, 10, -4 }, { -2201, 10, -4 }, { -3751, 10, -4 }, { -5976, 10, -4 }, { 27781, 10, -4 }, { -27832, 10, -4 }, { 9555, 10, -4 }, { 16072, 10, -4 }, { -642, 10, -4 }, { -19145, 10, -4 }, { -13785, 10, -4 }, { 12321, 10, -4 }, { 1774, 10, -3 }, { -651, 10, -4 }, { -17232, 10, -4 }, { -10886, 10, -4 }, { -482, 10, -4 }, { -9277, 10, -4 }, { -5531, 10, -4 }, { 15263, 10, -4 }, { 18923, 10, -4 }, { 6561, 10, -4 }, { -18701, 10, -4 }, { -5267, 10, -4 }, { 11925, 10, -4 }, { 12645, 10, -4 }, { 5938, 10, -4 }, { 2791, 10, -4 }, { 18637, 10, -4 }, { 406, 10, -4 }, { -16912, 10, -4 }, { -8318, 10, -4 }, { -13954, 10, -4 }, { -2082, 10, -4 }, { 3388, 10, -4 }, { 20233, 10, -4 }, { 28235, 10, -4 }, { 37517, 10, -4 }, { -37902, 10, -4 }, { -27478, 10, -4 }, { -20721, 10, -4 }, { -9908, 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 "0097A76E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072748, 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 { 66126, 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 { "10050765 1 18410854386835237383", "11093857 5 17532109343339787123", "11181472 205 18272375235102418729", "12522641 33 18410578431492778540", "12539765 74 18263649618852269516", "14068700 686 17908975857806846641", "14118638 360 18341324608905727527", "15064986 266 18411982490840946871", "15347591 1 18411136957012875279", "15439362 3 18408605894657650784", "19315958 150 18407761426583154197", "23559900 14 18201431455043372019", "24771293 8 18114178704783432468", "335507 130 18265054815886346293", "3411729 13 18408882962871282872", "4073 2 18187646950833116619", "5109719 28 18263092153213564472", "9831232 110 18201158724689297663", "99344 41 18336545018906551724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82577, 10, -2 }, { 2791, 10, -2 }, { 609, 10, -2 }, { 163, 10, -2 }, { 3022, 10, -2 }, { 2, 10, -1 }, { -11, 10, -2 }, { -2062, 10, -2 }, { -64, 10, -1 }, { -962, 10, -2 }, { -108, 10, -2 }, { -3, 10, 0 }, { 146, 10, -2 }, { 101, 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 { 1764751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 109, 50, 100, 95, 71, 30, 115, 124, 47, 34, 77, 69, 110, 54, 128, 106, 82, 72, 40, 90, 104, 114, 64, 26, 46, 117, 32, 103, 15, 14, 96, 76, 53, 65, 125, 86, 122, 111, 17, 121, 97, 57, 108, 12, 18, 44, 78, 88, 63, 99, 27, 81, 39, 60, 107, 116, 41, 89, 79, 101, 37, 80, 113, 13, 92, 119, 98, 49, 75, 36, 105, 93, 6, 118, 74, 67, 43, 3, 31, 87, 120, 91, 112, 61, 45, 94, 33, 22, 68, 126, 25, 62, 38, 66, 28, 83, 19, 48, 56, 9, 127, 123, 58, 20, 73, 11, 85, 102, 24, 52, 59, 51, 23, 42, 35, 55, 7, 5, 70, 16, 84, 2, 8, 4, 29, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 0.05", "18 0.18", "19 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 -0.24", "24 -0.15", "26 0.08", "27 -0.15", "28 0.71", "29 -0.15", "3 -0.36", "30 -0.14", "31 0.32", "32 -0.14", "33 -0.15", "34 0.08", "35 -0.15", "36 -0.15", "37 0.14", "38 0.18", "39 0.14", "4 -0.57", "40 0.66", "41 0.28", "42 0.28", "5 -0.36", "58 0.37", "59 0.15", "6 -0.65", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "78 0.5", "8 -0.57", "9 -0.49" } }, { 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 { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 40 anion", "5 10 23 24 25 29 rings", "5 2 8 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 22 26 27 34 36 38 rings", "6 24 25 30 32 33 35 rings" } } }, count { heavy-atom 42, 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 3 } }