PC-Compound ::= { id { id cid 49878499 }, 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 }, element { s, 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, 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, 1, 2, 3, 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, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 4, 19, 26, 16, 24, 8, 10, 13, 15, 16, 48, 18, 22, 24, 9, 14, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 46, 47, 17, 20, 21, 19, 20, 23, 49, 23, 50, 27, 51, 52, 53, 25, 26, 28, 29, 55, 56, 57, 30, 54, 31, 58, 31, 59, 60 }, order { double, single, single, double, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 4, top 19, bottom 26, below -1, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 14, below 32, 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, 58, 59, 60 }, conformers { { x { { 4158, 10, -3 }, { -17864, 10, -4 }, { 54388, 10, -4 }, { 40528, 10, -4 }, { -60583, 10, -4 }, { -25284, 10, -4 }, { 32844, 10, -4 }, { -68937, 10, -4 }, { -83773, 10, -4 }, { -62196, 10, -4 }, { -85893, 10, -4 }, { -76716, 10, -4 }, { -46366, 10, -4 }, { -67777, 10, -4 }, { -39311, 10, -4 }, { -15339, 10, -4 }, { -1636, 10, -4 }, { 22344, 10, -4 }, { 2481, 10, -3 }, { 8954, 10, -4 }, { 919, 10, -4 }, { 30094, 10, -4 }, { 14056, 10, -4 }, { 45199, 10, -4 }, { 47352, 10, -4 }, { 46384, 10, -4 }, { 34909, 10, -4 }, { 512, 10, -2 }, { 49234, 10, -4 }, { 53925, 10, -4 }, { 52953, 10, -4 }, { -65816, 10, -4 }, { -87462, 10, -4 }, { -89844, 10, -4 }, { -58715, 10, -4 }, { -56243, 10, -4 }, { -96349, 10, -4 }, { -83806, 10, -4 }, { -77599, 10, -4 }, { -79848, 10, -4 }, { -41511, 10, -4 }, { -44761, 10, -4 }, { -68847, 10, -4 }, { -7563, 10, -3 }, { -58281, 10, -4 }, { -4006, 10, -3 }, { -43641, 10, -4 }, { -2277, 10, -3 }, { 6475, 10, -4 }, { -696, 10, -3 }, { 3549, 10, -3 }, { 19649, 10, -4 }, { 15723, 10, -4 }, { 52085, 10, -4 }, { 3317, 10, -3 }, { 29623, 10, -4 }, { 4562, 10, -3 }, { 48596, 10, -4 }, { 56859, 10, -4 }, { 55116, 10, -4 } }, y { { -7919, 10, -4 }, { 14189, 10, -4 }, { 20105, 10, -4 }, { -20945, 10, -4 }, { -1353, 10, -4 }, { 2848, 10, -4 }, { 16641, 10, -4 }, { -13316, 10, -4 }, { -931, 10, -3 }, { 8644, 10, -4 }, { 1283, 10, -4 }, { 13156, 10, -4 }, { -4628, 10, -4 }, { -23827, 10, -4 }, { 5944, 10, -4 }, { 7226, 10, -4 }, { 3481, 10, -4 }, { 7996, 10, -4 }, { -3613, 10, -4 }, { 11461, 10, -4 }, { -8046, 10, -4 }, { 31028, 10, -4 }, { -11537, 10, -4 }, { 12461, 10, -4 }, { -1766, 10, -4 }, { -11945, 10, -4 }, { 37591, 10, -4 }, { -4734, 10, -4 }, { -25131, 10, -4 }, { -17901, 10, -4 }, { -28084, 10, -4 }, { -18028, 10, -4 }, { -5494, 10, -4 }, { -1811, 10, -3 }, { 4624, 10, -4 }, { 176, 10, -2 }, { 4552, 10, -4 }, { -3016, 10, -4 }, { 20286, 10, -4 }, { 18414, 10, -4 }, { -5877, 10, -4 }, { -1409, 10, -3 }, { -19286, 10, -4 }, { -31409, 10, -4 }, { -29241, 10, -4 }, { 15916, 10, -4 }, { 6417, 10, -4 }, { -2333, 10, -4 }, { 20026, 10, -4 }, { -14721, 10, -4 }, { 35561, 10, -4 }, { 33642, 10, -4 }, { -20517, 10, -4 }, { 3117, 10, -4 }, { 48391, 10, -4 }, { 33575, 10, -4 }, { 35928, 10, -4 }, { -33284, 10, -4 }, { -20209, 10, -4 }, { -38342, 10, -4 } }, z { { -17223, 10, -4 }, { 7221, 10, -4 }, { 8765, 10, -4 }, { -24577, 10, -4 }, { -218, 10, -4 }, { -11595, 10, -4 }, { 433, 10, -4 }, { 233, 10, -3 }, { 362, 10, -3 }, { 10488, 10, -4 }, { 14358, 10, -4 }, { 11896, 10, -4 }, { -1631, 10, -4 }, { -8802, 10, -4 }, { -9996, 10, -4 }, { -2771, 10, -4 }, { -5886, 10, -4 }, { -4211, 10, -4 }, { -11839, 10, -4 }, { -1536, 10, -4 }, { -13178, 10, -4 }, { 43, 10, -3 }, { -16216, 10, -4 }, { 5733, 10, -4 }, { 9124, 10, -4 }, { -399, 10, -4 }, { -12343, 10, -4 }, { 22264, 10, -4 }, { 3353, 10, -4 }, { 25927, 10, -4 }, { 16479, 10, -4 }, { 11756, 10, -4 }, { -5995, 10, -4 }, { 6073, 10, -4 }, { 201, 10, -2 }, { 8425, 10, -4 }, { 14407, 10, -4 }, { 2423, 10, -3 }, { 20171, 10, -4 }, { 2788, 10, -4 }, { 8142, 10, -4 }, { -687, 10, -3 }, { -18716, 10, -4 }, { -7791, 10, -4 }, { -8452, 10, -4 }, { -5561, 10, -4 }, { -20053, 10, -4 }, { -19944, 10, -4 }, { 4653, 10, -4 }, { -16533, 10, -4 }, { 8842, 10, -4 }, { 2056, 10, -4 }, { -22111, 10, -4 }, { 29733, 10, -4 }, { -11986, 10, -4 }, { -21053, 10, -4 }, { -13893, 10, -4 }, { -3804, 10, -4 }, { 36126, 10, -4 }, { 19318, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F915E300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919659, 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 { 45692, 10, -3 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 235, 10, -1 }, { 3, 10, 0 }, { 195, 10, -2 }, { 5602, 10, -2 }, { 128, 10, -2 }, { -16, 10, -2 }, { -808, 10, -2 }, { -1067, 10, -2 }, { -512, 10, -2 }, { -6, 10, -2 }, { -247, 10, -2 }, { -97, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1285653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 151, 45, 104, 71, 124, 30, 40, 90, 18, 157, 128, 137, 91, 94, 84, 139, 121, 152, 153, 127, 173, 78, 68, 130, 95, 44, 156, 171, 52, 170, 70, 14, 163, 72, 176, 92, 131, 67, 28, 57, 140, 76, 41, 99, 166, 26, 77, 183, 36, 43, 119, 1, 134, 51, 111, 96, 168, 88, 161, 46, 143, 165, 39, 155, 162, 106, 150, 115, 33, 174, 66, 7, 69, 25, 129, 172, 98, 37, 120, 180, 116, 123, 31, 16, 9, 136, 60, 109, 55, 59, 75, 169, 8, 54, 27, 101, 21, 138, 63, 5, 48, 147, 133, 122, 126, 145, 34, 81, 117, 160, 24, 50, 181, 113, 159, 35, 144, 178, 53, 97, 2, 149, 177, 112, 47, 175, 23, 32, 65, 58, 182, 79, 15, 3, 87, 146, 12, 132, 38, 85, 74, 13, 93, 10, 105, 107, 110, 73, 56, 64, 82, 22, 135, 29, 61, 125, 89, 49, 20, 167, 184, 142, 100, 11, 19, 102, 164, 17, 118, 108, 86, 154, 141, 179, 148, 80, 6, 103, 42, 83, 158, 62, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 0.37", "10 0.27", "13 0.27", "15 0.3", "16 0.54", "17 0.09", "18 0.12", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.3", "23 -0.15", "24 0.54", "25 0.09", "26 0.06", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.5", "48 0.37", "49 0.15", "5 -0.81", "50 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.48", "8 0.27" } }, { 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 { 74, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 17 18 19 20 21 23 rings", "6 25 26 28 29 30 31 rings", "6 5 8 9 10 11 12 rings", "7 1 7 18 19 24 25 26 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }