PC-Compounds ::= { { id { id cid 25109985 }, 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 }, element { cl, o, o, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 12, 20, 11, 15, 20, 11, 13, 41, 15, 23, 48, 9, 10, 11, 33, 14, 34, 35, 15, 36, 37, 13, 16, 38, 39, 40, 18, 42, 21, 22, 18, 19, 43, 44, 45, 20, 46, 47, 25, 49, 26, 50, 24, 51, 52, 28, 29, 27, 53, 27, 54, 55, 30, 56, 31, 57, 32, 58, 32, 59 }, order { single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 16, below 38, parity clockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 42, right 18, rtop 45, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -20061, 10, -4 }, { 25821, 10, -4 }, { -299, 10, -4 }, { -43774, 10, -4 }, { 35928, 10, -4 }, { -3316, 10, -4 }, { -35891, 10, -4 }, { -12618, 10, -4 }, { -4496, 10, -4 }, { -26048, 10, -4 }, { -482, 10, -3 }, { 18406, 10, -4 }, { 5224, 10, -4 }, { 8545, 10, -4 }, { -36253, 10, -4 }, { 267, 10, -2 }, { 33574, 10, -4 }, { 20499, 10, -4 }, { 4055, 10, -3 }, { 34049, 10, -4 }, { 2514, 10, -3 }, { 35897, 10, -4 }, { -44545, 10, -4 }, { -38431, 10, -4 }, { 32777, 10, -4 }, { 43534, 10, -4 }, { 41974, 10, -4 }, { -30495, 10, -4 }, { -40685, 10, -4 }, { -24814, 10, -4 }, { -35003, 10, -4 }, { -27069, 10, -4 }, { -14386, 10, -4 }, { -2725, 10, -4 }, { -10235, 10, -4 }, { -30353, 10, -4 }, { -24987, 10, -4 }, { 16135, 10, -4 }, { 7066, 10, -4 }, { -324, 10, -4 }, { -7921, 10, -4 }, { 7988, 10, -4 }, { 40021, 10, -4 }, { 32149, 10, -4 }, { 20981, 10, -4 }, { 5099, 10, -3 }, { 40875, 10, -4 }, { -29157, 10, -4 }, { 17987, 10, -4 }, { 37215, 10, -4 }, { -46493, 10, -4 }, { -542, 10, -2 }, { 31554, 10, -4 }, { 50673, 10, -4 }, { 47912, 10, -4 }, { -28636, 10, -4 }, { -46864, 10, -4 }, { -18635, 10, -4 }, { -36848, 10, -4 } }, y { { 46413, 10, -4 }, { -7151, 10, -4 }, { -20974, 10, -4 }, { -20764, 10, -4 }, { -6952, 10, -4 }, { -611, 10, -3 }, { -10167, 10, -4 }, { -28462, 10, -4 }, { -41459, 10, -4 }, { -31082, 10, -4 }, { -1827, 10, -3 }, { 4957, 10, -4 }, { 4532, 10, -4 }, { -39126, 10, -4 }, { -2034, 10, -3 }, { 17015, 10, -4 }, { -37043, 10, -4 }, { -39877, 10, -4 }, { -24821, 10, -4 }, { -11958, 10, -4 }, { 29047, 10, -4 }, { 16098, 10, -4 }, { 1393, 10, -4 }, { 12635, 10, -4 }, { 40162, 10, -4 }, { 27214, 10, -4 }, { 39246, 10, -4 }, { 2213, 10, -3 }, { 13585, 10, -4 }, { 32574, 10, -4 }, { 2403, 10, -3 }, { 33526, 10, -4 }, { -2444, 10, -3 }, { -45883, 10, -4 }, { -48843, 10, -4 }, { -40506, 10, -4 }, { -32193, 10, -4 }, { 5298, 10, -4 }, { 2907, 10, -4 }, { 13887, 10, -4 }, { -4549, 10, -4 }, { -36427, 10, -4 }, { -45816, 10, -4 }, { -35722, 10, -4 }, { -42496, 10, -4 }, { -24473, 10, -4 }, { -25206, 10, -4 }, { -10617, 10, -4 }, { 29888, 10, -4 }, { 6889, 10, -4 }, { 4523, 10, -4 }, { -1475, 10, -4 }, { 49532, 10, -4 }, { 26514, 10, -4 }, { 47903, 10, -4 }, { 21477, 10, -4 }, { 6277, 10, -4 }, { 39888, 10, -4 }, { 24647, 10, -4 } }, z { { -19511, 10, -4 }, { 1272, 10, -4 }, { 18799, 10, -4 }, { -6671, 10, -4 }, { -19507, 10, -4 }, { 1214, 10, -4 }, { 12451, 10, -4 }, { -605, 10, -4 }, { -1994, 10, -4 }, { 6157, 10, -4 }, { 7686, 10, -4 }, { -1593, 10, -4 }, { 6262, 10, -4 }, { -9134, 10, -4 }, { 3028, 10, -4 }, { 2271, 10, -4 }, { -9907, 10, -4 }, { -3094, 10, -4 }, { -3978, 10, -4 }, { -8493, 10, -4 }, { -4612, 10, -4 }, { 12719, 10, -4 }, { 11925, 10, -4 }, { 4074, 10, -4 }, { -1048, 10, -4 }, { 16282, 10, -4 }, { 9398, 10, -4 }, { 10513, 10, -4 }, { -9659, 10, -4 }, { 322, 10, -3 }, { -16953, 10, -4 }, { -10513, 10, -4 }, { -10671, 10, -4 }, { 7894, 10, -4 }, { -7726, 10, -4 }, { 2534, 10, -4 }, { 1702, 10, -3 }, { -12334, 10, -4 }, { 1694, 10, -3 }, { 5078, 10, -4 }, { -7701, 10, -4 }, { -19649, 10, -4 }, { -8608, 10, -4 }, { -20701, 10, -4 }, { 7449, 10, -4 }, { -7317, 10, -4 }, { 6977, 10, -4 }, { 20042, 10, -4 }, { -1275, 10, -3 }, { 18332, 10, -4 }, { 22246, 10, -4 }, { 7592, 10, -4 }, { -6401, 10, -4 }, { 24436, 10, -4 }, { 1218, 10, -3 }, { 21201, 10, -4 }, { -14803, 10, -4 }, { 8366, 10, -4 }, { -27648, 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 "017F25E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 596026, 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 { 35522, 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 { "10256941 240 17910642652704499648", "10439779 11 18122896534541982682", "10675989 125 18338507638276856807", "10842077 115 18193249975799325569", "11513181 2 18200322137904993871", "13773456 30 18265311985353563357", "14466204 15 18266176137168595754", "15351339 4 16604623624158970333", "19311894 1 17693660316695043711", "20567600 299 18196657289366221374", "20764821 26 18411427223365284005", "23559900 14 18342460331296878474", "25019877 29 17270055148111482887", "463206 1 17691411810778149100", "469060 322 18048043157840035161", "5047190 48 18122627416428833756", "5171179 24 18339640036273812167", "581034 39 18048326823250339684", "6176135 31 18340204201761046433", "6287921 2 18335995215504905117", "6608658 132 17181655607561077156", "7399639 24 18267872863608327907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62698, 10, -2 }, { 952, 10, -2 }, { 767, 10, -2 }, { 153, 10, -2 }, { 135, 10, -2 }, { 39, 10, -2 }, { 17, 10, -2 }, { 42, 10, -1 }, { -14, 10, -2 }, { -316, 10, -2 }, { 155, 10, -2 }, { 19, 10, -2 }, { 8, 10, -1 }, { 369, 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 { 1305801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3524, 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, 127, 240, 184, 233, 234, 246, 195, 61, 92, 122, 252, 131, 150, 113, 39, 121, 46, 223, 229, 142, 225, 250, 16, 94, 210, 179, 230, 33, 37, 7, 155, 69, 123, 86, 41, 38, 164, 231, 76, 98, 59, 197, 181, 45, 79, 67, 24, 216, 110, 237, 172, 90, 57, 188, 135, 62, 27, 146, 232, 25, 241, 214, 106, 228, 114, 144, 245, 148, 26, 2, 80, 152, 238, 219, 199, 116, 227, 136, 68, 202, 169, 100, 34, 91, 74, 192, 247, 173, 239, 42, 118, 205, 211, 43, 248, 204, 251, 217, 103, 143, 51, 226, 30, 162, 175, 111, 58, 151, 48, 77, 159, 44, 83, 35, 208, 4, 221, 222, 177, 154, 55, 15, 160, 209, 203, 53, 243, 72, 101, 125, 47, 78, 191, 17, 96, 117, 147, 9, 132, 166, 124, 50, 212, 23, 149, 183, 193, 171, 129, 65, 220, 187, 215, 31, 145, 70, 236, 60, 5, 102, 82, 3, 54, 176, 170, 40, 99, 56, 157, 75, 126, 186, 95, 249, 153, 19, 182, 52, 104, 167, 11, 200, 88, 18, 84, 141, 10, 198, 163, 73, 66, 13, 161, 87, 105, 108, 8, 207, 128, 218, 130, 22, 235, 107, 194, 185, 165, 140, 63, 138, 168, 178, 36, 12, 32, 112, 213, 196, 14, 139, 120, 6, 115, 93, 156, 242, 81, 64, 137, 174, 109, 206, 189, 49, 85, 89, 21, 201, 244, 158, 20, 133, 97, 190, 71, 224, 180, 134, 119, 29, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 0.06", "11 0.57", "12 0.42", "13 0.3", "14 -0.29", "15 0.57", "16 -0.14", "17 0.14", "18 -0.29", "19 0.06", "2 -0.43", "20 0.66", "21 -0.15", "22 -0.15", "23 0.44", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.57", "41 0.37", "42 0.15", "45 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.73", "8 0.06", "9 0.14" } }, { 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 { 76, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 16 21 22 25 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }