PC-Compounds ::= { { id { id cid 20901876 }, 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 }, element { s, o, o, o, o, n, 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, 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, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 2, 3, 6, 18, 21, 25, 13, 14, 15, 19, 25, 21, 27, 50, 29, 31, 11, 12, 21, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 24, 41, 17, 42, 43, 19, 20, 20, 22, 23, 44, 23, 45, 46, 47, 48, 49, 26, 51, 52, 53, 28, 29, 30, 54, 55, 31, 56, 57 }, order { double, double, single, single, double, double, 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, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 24, below 41, parity any, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 14699, 10, -4 }, { 1531, 10, -3 }, { 17747, 10, -4 }, { -44578, 10, -4 }, { 55164, 10, -4 }, { -714, 10, -4 }, { 49881, 10, -4 }, { -42935, 10, -4 }, { -79146, 10, -4 }, { -23462, 10, -4 }, { -2091, 10, -3 }, { -17241, 10, -4 }, { -6037, 10, -4 }, { -2421, 10, -4 }, { 5076, 10, -3 }, { 45875, 10, -4 }, { 38475, 10, -4 }, { 24996, 10, -4 }, { 41374, 10, -4 }, { 3036, 10, -3 }, { -38214, 10, -4 }, { 27904, 10, -4 }, { 36183, 10, -4 }, { 41923, 10, -4 }, { 56144, 10, -4 }, { 65018, 10, -4 }, { -56247, 10, -4 }, { -59286, 10, -4 }, { -66239, 10, -4 }, { -72456, 10, -4 }, { -81925, 10, -4 }, { -18773, 10, -4 }, { -26399, 10, -4 }, { -24732, 10, -4 }, { -18504, 10, -4 }, { -22336, 10, -4 }, { -679, 10, -4 }, { -4824, 10, -4 }, { 1449, 10, -4 }, { 2934, 10, -4 }, { 61117, 10, -4 }, { 544, 10, -2 }, { 39554, 10, -4 }, { 28411, 10, -4 }, { 23759, 10, -4 }, { 38136, 10, -4 }, { 31467, 10, -4 }, { 45149, 10, -4 }, { 42297, 10, -4 }, { -36229, 10, -4 }, { 58956, 10, -4 }, { 71896, 10, -4 }, { 71068, 10, -4 }, { -51636, 10, -4 }, { -64885, 10, -4 }, { -75222, 10, -4 }, { -92337, 10, -4 } }, y { { -31193, 10, -4 }, { -36777, 10, -4 }, { -3961, 10, -3 }, { -13337, 10, -4 }, { 22887, 10, -4 }, { -24067, 10, -4 }, { 16284, 10, -4 }, { 6841, 10, -4 }, { 8501, 10, -4 }, { -6344, 10, -4 }, { -13708, 10, -4 }, { -13943, 10, -4 }, { -16426, 10, -4 }, { -16636, 10, -4 }, { 17512, 10, -4 }, { 4015, 10, -4 }, { -1677, 10, -4 }, { -17096, 10, -4 }, { 534, 10, -3 }, { -12916, 10, -4 }, { -4849, 10, -4 }, { -10119, 10, -4 }, { 1155, 10, -4 }, { 2894, 10, -3 }, { 24227, 10, -4 }, { 35188, 10, -4 }, { 11638, 10, -4 }, { 23524, 10, -4 }, { 4488, 10, -4 }, { 27984, 10, -4 }, { 20175, 10, -4 }, { 3578, 10, -4 }, { -23221, 10, -4 }, { -7846, 10, -4 }, { -8249, 10, -4 }, { -23557, 10, -4 }, { -694, 10, -3 }, { -22206, 10, -4 }, { -22562, 10, -4 }, { -7092, 10, -4 }, { 19359, 10, -4 }, { -2455, 10, -4 }, { 509, 10, -3 }, { -18246, 10, -4 }, { -1331, 10, -3 }, { 6345, 10, -4 }, { 27571, 10, -4 }, { 38632, 10, -4 }, { 29462, 10, -4 }, { 12762, 10, -4 }, { 43313, 10, -4 }, { 3139, 10, -3 }, { 39233, 10, -4 }, { 29426, 10, -4 }, { -4887, 10, -4 }, { 37277, 10, -4 }, { 2321, 10, -3 } }, z { { -3602, 10, -4 }, { -17035, 10, -4 }, { 7881, 10, -4 }, { 105, 10, -2 }, { -21325, 10, -4 }, { -1266, 10, -4 }, { 403, 10, -4 }, { -1495, 10, -4 }, { 479, 10, -3 }, { 2251, 10, -4 }, { -1091, 10, -3 }, { 13973, 10, -4 }, { -12929, 10, -4 }, { 11563, 10, -4 }, { 1526, 10, -3 }, { 20931, 10, -4 }, { 9248, 10, -4 }, { -3029, 10, -4 }, { -2486, 10, -4 }, { 9143, 10, -4 }, { 4339, 10, -4 }, { -14836, 10, -4 }, { -14649, 10, -4 }, { 20394, 10, -4 }, { -9113, 10, -4 }, { -3718, 10, -4 }, { -1611, 10, -4 }, { -7909, 10, -4 }, { 454, 10, -3 }, { -7865, 10, -4 }, { -1437, 10, -4 }, { 1791, 10, -4 }, { -10989, 10, -4 }, { -19355, 10, -4 }, { 23261, 10, -4 }, { 15465, 10, -4 }, { -14026, 10, -4 }, { -22142, 10, -4 }, { 19914, 10, -4 }, { 11217, 10, -4 }, { 1828, 10, -3 }, { 23285, 10, -4 }, { 29795, 10, -4 }, { 18391, 10, -4 }, { -24365, 10, -4 }, { -23951, 10, -4 }, { 17415, 10, -4 }, { 16527, 10, -4 }, { 31328, 10, -4 }, { -6348, 10, -4 }, { 316, 10, -4 }, { 3859, 10, -4 }, { -119, 10, -2 }, { -12869, 10, -4 }, { 9718, 10, -4 }, { -12711, 10, -4 }, { -1118, 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 "013EEFF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801205, 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 { 50852, 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 16660355962586014672", "10280341 67 18127403674099033872", "10533779 1 18339632447236184584", "10673678 19 18201435857532646979", "10939801 23 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"20715895 44 18343575239986771896", "21033648 29 18337667633279015720", "21585481 104 14836412423836233249", "21585482 310 8430319051953550705", "23516275 100 18333448738096857613", "23522609 53 16953664072682980876", "23559900 14 18043258941998031595", "23569914 2 16912819401301090144", "23569943 247 10375878476809354973", "270888 7 18338236067626047340", "2748736 6 18408315597227660445", "2838139 119 18342162346418480285", "3411729 13 18335137562117575763", "3472631 163 18060413638151057607", "34797466 226 17988927717962793855", "3534868 343 17201361746364418883", "3862424 121 13470109883217654757", "3918712 181 18342175600398438632", "397830 11 18261403230786937787", "4066623 53 17916880002334199140", "44249763 50 18130212865834372267", "44317340 157 18202000989403418407", "444735 82 18338518522404525165", "45270241 37 18057607569662733119", "465052 167 8286193963946149571", "5109719 28 18334587845491228305", "5219985 13 18411135887512985454", "5372103 7 16701153431264753568", "57724786 102 18186795916322764438", "59682541 52 16486984972864552244", "6695519 79 18193587573846923795", "6898599 12 17845925338633463367", "7808743 9 18194123147630546766", "9849439 229 18408602595431859406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59841, 10, -2 }, { 208, 10, -1 }, { 436, 10, -2 }, { 172, 10, -2 }, { 3543, 10, -2 }, { 6, 10, -1 }, { 9, 10, -2 }, { -2641, 10, -2 }, { -57, 10, -2 }, { -392, 10, -2 }, { -69, 10, -2 }, { -252, 10, -2 }, { -23, 10, -2 }, { 106, 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 { 1271698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 191, 102, 192, 119, 92, 113, 182, 188, 72, 19, 171, 176, 86, 33, 167, 125, 25, 144, 190, 29, 165, 9, 132, 101, 64, 136, 142, 55, 93, 159, 131, 133, 105, 162, 56, 189, 20, 135, 104, 57, 168, 30, 150, 63, 174, 161, 96, 128, 94, 120, 82, 166, 112, 22, 121, 169, 200, 98, 60, 14, 51, 46, 58, 52, 158, 196, 34, 179, 28, 143, 44, 45, 170, 23, 151, 149, 186, 36, 173, 118, 49, 204, 139, 95, 21, 197, 178, 53, 115, 195, 42, 75, 76, 78, 154, 124, 155, 147, 41, 66, 110, 202, 39, 50, 126, 199, 89, 2, 79, 106, 68, 184, 127, 100, 180, 31, 146, 203, 117, 70, 99, 27, 145, 164, 177, 10, 17, 40, 137, 59, 148, 129, 205, 109, 84, 90, 160, 163, 175, 48, 140, 8, 97, 65, 108, 134, 62, 13, 37, 152, 141, 156, 130, 123, 47, 35, 122, 91, 183, 61, 198, 107, 85, 181, 43, 193, 73, 24, 103, 153, 114, 54, 74, 80, 187, 201, 88, 116, 157, 77, 6, 26, 87, 12, 185, 71, 138, 5, 7, 38, 67, 15, 194, 18, 83, 81, 32, 16, 69, 3, 111, 11, 172, 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 { "36", "1 1.45", "10 0.06", "13 0.36", "14 0.36", "15 0.3", "16 0.14", "17 -0.14", "18 -0.01", "19 0.12", "2 -0.65", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.15", "25 0.57", "26 0.06", "27 0.12", "28 -0.15", "29 0.16", "3 -0.65", "30 -0.15", "31 0.16", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "50 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.85", "7 -0.48", "8 -0.55", "9 -0.62" } }, { 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 { 78, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "5 7 15 16 17 19 rings", "6 17 18 19 20 22 23 rings", "6 6 10 11 12 13 14 rings", "6 9 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }