PC-Compounds ::= { { id { id cid 68771558 }, 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, p, f, f, f, f, f, o, o, 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, 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, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 9, 10, 14, 31, 11, 12, 13, 30, 30, 30, 31, 31, 31, 20, 59, 60, 16, 46, 20, 21, 47, 17, 20, 37, 18, 38, 39, 24, 25, 21, 22, 40, 41, 42, 43, 23, 44, 45, 29, 48, 49, 27, 50, 28, 51, 27, 28, 30, 52, 53, 32, 33, 34, 54, 35, 55, 36, 56, 36, 57, 58 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 14, top 17, bottom 20, below 37, 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 { { 2277, 10, -4 }, { 56445, 10, -4 }, { 62267, 10, -4 }, { 68954, 10, -4 }, { -21682, 10, -4 }, { -20579, 10, -4 }, { -17595, 10, -4 }, { -15923, 10, -4 }, { 7218, 10, -4 }, { 8112, 10, -4 }, { 71404, 10, -4 }, { 54352, 10, -4 }, { 45874, 10, -4 }, { 2197, 10, -4 }, { -19907, 10, -4 }, { 191, 10, -4 }, { 1224, 10, -3 }, { 24178, 10, -4 }, { -44381, 10, -4 }, { -12569, 10, -4 }, { -32525, 10, -4 }, { -45573, 10, -4 }, { -57483, 10, -4 }, { 33586, 10, -4 }, { 25806, 10, -4 }, { 4625, 10, -3 }, { 44623, 10, -4 }, { 36842, 10, -4 }, { -58582, 10, -4 }, { 58042, 10, -4 }, { -15048, 10, -4 }, { -66148, 10, -4 }, { -52033, 10, -4 }, { -67166, 10, -4 }, { -53049, 10, -4 }, { -60616, 10, -4 }, { -1164, 10, -4 }, { 9508, 10, -4 }, { 15112, 10, -4 }, { -5358, 10, -3 }, { -43403, 10, -4 }, { -3239, 10, -3 }, { -33388, 10, -4 }, { -36377, 10, -4 }, { -46672, 10, -4 }, { 1007, 10, -4 }, { -16386, 10, -4 }, { -56551, 10, -4 }, { -6679, 10, -3 }, { 32438, 10, -4 }, { 18525, 10, -4 }, { 5186, 10, -3 }, { 37974, 10, -4 }, { -7128, 10, -3 }, { -46087, 10, -4 }, { -73052, 10, -4 }, { -47944, 10, -4 }, { -61405, 10, -4 }, { 72907, 10, -4 }, { 52788, 10, -4 } }, y { { -11971, 10, -4 }, { 24866, 10, -4 }, { 16033, 10, -4 }, { 4599, 10, -4 }, { -6263, 10, -4 }, { -21779, 10, -4 }, { -902, 10, -4 }, { -3803, 10, -3 }, { 51, 10, -3 }, { -17646, 10, -4 }, { 30995, 10, -4 }, { 19025, 10, -4 }, { 34502, 10, -4 }, { -23982, 10, -4 }, { -19341, 10, -4 }, { -20005, 10, -4 }, { -246, 10, -2 }, { -15485, 10, -4 }, { -19495, 10, -4 }, { -26965, 10, -4 }, { -23813, 10, -4 }, { -4269, 10, -4 }, { -309, 10, -4 }, { -17874, 10, -4 }, { -4673, 10, -4 }, { 1359, 10, -4 }, { -9452, 10, -4 }, { 3748, 10, -4 }, { 1465, 10, -3 }, { 10371, 10, -4 }, { -10107, 10, -4 }, { 22027, 10, -4 }, { 21115, 10, -4 }, { 35871, 10, -4 }, { 34959, 10, -4 }, { 42336, 10, -4 }, { -9168, 10, -4 }, { -25072, 10, -4 }, { -34869, 10, -4 }, { -23554, 10, -4 }, { -23823, 10, -4 }, { -34732, 10, -4 }, { -19649, 10, -4 }, { -9, 10, -3 }, { 94, 10, -4 }, { -33889, 10, -4 }, { -10294, 10, -4 }, { -4892, 10, -4 }, { -4267, 10, -4 }, { -26262, 10, -4 }, { -2691, 10, -4 }, { -11411, 10, -4 }, { 12159, 10, -4 }, { 17104, 10, -4 }, { 15478, 10, -4 }, { 41617, 10, -4 }, { 39995, 10, -4 }, { 53115, 10, -4 }, { 39427, 10, -4 }, { 25301, 10, -4 } }, z { { -21674, 10, -4 }, { -2896, 10, -4 }, { 18754, 10, -4 }, { 1483, 10, -4 }, { -13464, 10, -4 }, { -2875, 10, -3 }, { -34242, 10, -4 }, { 4791, 10, -4 }, { -16198, 10, -4 }, { -33677, 10, -4 }, { -3426, 10, -4 }, { -17829, 10, -4 }, { 1628, 10, -4 }, { -9624, 10, -4 }, { 17945, 10, -4 }, { 4521, 10, -4 }, { 12783, 10, -4 }, { 11315, 10, -4 }, { 14781, 10, -4 }, { 8979, 10, -4 }, { 2335, 10, -3 }, { 13625, 10, -4 }, { 4861, 10, -4 }, { 1297, 10, -4 }, { 19976, 10, -4 }, { 8605, 10, -4 }, { -57, 10, -4 }, { 18622, 10, -4 }, { 3378, 10, -4 }, { 7149, 10, -4 }, { -24635, 10, -4 }, { 12482, 10, -4 }, { -7103, 10, -4 }, { 11107, 10, -4 }, { -848, 10, -3 }, { 625, 10, -4 }, { 5371, 10, -4 }, { 23413, 10, -4 }, { 10136, 10, -4 }, { 19158, 10, -4 }, { 4747, 10, -4 }, { 24225, 10, -4 }, { 33442, 10, -4 }, { 935, 10, -3 }, { 23633, 10, -4 }, { -12056, 10, -4 }, { 20931, 10, -4 }, { -507, 10, -3 }, { 9124, 10, -4 }, { -5516, 10, -4 }, { 27797, 10, -4 }, { -7923, 10, -4 }, { 2541, 10, -3 }, { 207, 10, -2 }, { -14245, 10, -4 }, { 18198, 10, -4 }, { -16637, 10, -4 }, { -446, 10, -4 }, { -8207, 10, -4 }, { -25203, 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 "04195EE600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 202898, 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 { 55877, 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 16081935819942112962", "11578080 2 18335426733570770474", "11828422 8 18196382411855520455", "12013929 29 18338238154711654448", "12655364 74 18050006893865569700", "12975358 362 17984433940937374673", "13257819 101 18273216387393622987", "13383661 66 8214140806330376665", "13782708 43 8286188436576382201", "14114211 68 15912758368591944901", "14150022 121 18115307911994148675", "14202776 33 18059564850262251135", "14251764 30 9151165442333784785", "14395042 24 17459212763324077545", "14951699 99 18187654608300868809", "15160629 124 18047467013625995589", "15338160 23 18187928430088878891", "15773879 134 18263073320051165803", "15950262 2 18342458080829051857", "21033648 29 18113912528654336363", "21223535 225 18127406964033030168", "22122407 14 18411416258324320465", "23569914 2 17628315494379403144", "2748736 6 18335413543947114473", "392239 28 15503210249678675370", "437795 70 13110965335583058587", "469060 322 15502647248048509010", "5104073 3 16082742977820195184", "5951187 136 17623008989850686705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66702, 10, -2 }, { 1899, 10, -2 }, { 495, 10, -2 }, { 274, 10, -2 }, { 28, 10, -2 }, { 282, 10, -2 }, { 25, 10, -1 }, { 2606, 10, -2 }, { -678, 10, -2 }, { 359, 10, -2 }, { -7, 10, -1 }, { 46, 10, -2 }, { -153, 10, -2 }, { 21, 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 { 1363064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 159, 111, 1, 138, 202, 142, 141, 79, 75, 18, 88, 135, 53, 82, 189, 152, 60, 185, 192, 219, 184, 214, 25, 116, 208, 156, 103, 84, 34, 170, 97, 109, 106, 172, 188, 35, 187, 129, 149, 26, 227, 171, 57, 32, 169, 19, 155, 205, 101, 123, 165, 70, 226, 162, 193, 115, 69, 14, 160, 196, 215, 71, 167, 198, 209, 181, 191, 65, 94, 122, 164, 89, 83, 222, 143, 81, 213, 197, 121, 183, 13, 132, 118, 134, 6, 28, 179, 220, 212, 51, 178, 41, 86, 124, 102, 100, 199, 45, 146, 117, 153, 206, 200, 126, 66, 161, 55, 145, 5, 163, 37, 63, 77, 105, 74, 119, 125, 15, 203, 180, 27, 173, 23, 92, 147, 218, 113, 207, 194, 131, 85, 211, 168, 67, 166, 112, 49, 62, 110, 174, 104, 176, 3, 61, 148, 20, 201, 4, 54, 42, 87, 50, 157, 182, 136, 144, 158, 76, 120, 216, 72, 177, 130, 17, 47, 30, 93, 80, 59, 190, 98, 150, 24, 9, 68, 217, 175, 64, 154, 99, 223, 12, 137, 91, 96, 151, 29, 11, 225, 186, 43, 224, 8, 52, 36, 195, 48, 128, 139, 78, 21, 44, 221, 210, 90, 108, 73, 40, 7, 114, 38, 133, 46, 22, 95, 16, 58, 33, 204, 107, 127, 10, 31, 39, 140, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 1.33", "10 -0.65", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.91", "15 -0.73", "16 0.42", "17 0.14", "18 -0.14", "2 1.24", "20 0.57", "21 0.3", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 0.82", "31 1.13", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.34", "46 0.42", "47 0.37", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.5", "6 -0.34", "60 0.5", "7 -0.34", "8 -0.57", "9 -0.65" } }, { 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 { 14, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 donor", "1 15 donor", "1 8 acceptor", "1 9 acceptor", "4 2 11 12 13 anion", "6 18 24 25 26 27 28 rings", "6 29 32 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 } } }