PC-Compounds ::= { { id { id cid 4345125 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 27, 30, 18, 6, 9, 11, 10, 18, 40, 7, 31, 32, 8, 33, 34, 13, 14, 10, 21, 35, 36, 37, 17, 18, 19, 22, 38, 23, 39, 16, 17, 24, 20, 26, 41, 20, 42, 43, 27, 44, 25, 45, 25, 46, 47, 48, 49, 53, 50, 51, 52, 28, 29, 54, 30, 55, 56 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 5, lbottom 9, right 21, rtop 27, rbottom 44, parity any, 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 }, conformers { { x { { 6572, 10, -4 }, { 20595, 10, -4 }, { -14767, 10, -4 }, { 10042, 10, -4 }, { -19081, 10, -4 }, { 19978, 10, -4 }, { 34167, 10, -4 }, { 44503, 10, -4 }, { 4052, 10, -4 }, { -6203, 10, -4 }, { 7128, 10, -4 }, { -37071, 10, -4 }, { 47753, 10, -4 }, { 50574, 10, -4 }, { -55839, 10, -4 }, { -63961, 10, -4 }, { -4224, 10, -3 }, { -22588, 10, -4 }, { -44884, 10, -4 }, { -58483, 10, -4 }, { -3263, 10, -4 }, { 57307, 10, -4 }, { 60131, 10, -4 }, { -6148, 10, -3 }, { 63496, 10, -4 }, { -78547, 10, -4 }, { 9892, 10, -4 }, { 13443, 10, -4 }, { 2745, 10, -3 }, { 31322, 10, -4 }, { 17494, 10, -4 }, { 19198, 10, -4 }, { 34703, 10, -4 }, { 36747, 10, -4 }, { -196, 10, -4 }, { 321, 10, -3 }, { 16405, 10, -4 }, { 42971, 10, -4 }, { 48002, 10, -4 }, { -26222, 10, -4 }, { -35915, 10, -4 }, { -40971, 10, -4 }, { -64655, 10, -4 }, { -11342, 10, -4 }, { 59925, 10, -4 }, { 64947, 10, -4 }, { -65799, 10, -4 }, { -53791, 10, -4 }, { -69163, 10, -4 }, { -83462, 10, -4 }, { -83575, 10, -4 }, { -80118, 10, -4 }, { 70934, 10, -4 }, { 6922, 10, -4 }, { 33915, 10, -4 }, { 40823, 10, -4 } }, y { { 2991, 10, -4 }, { 27244, 10, -4 }, { -10681, 10, -4 }, { 154, 10, -4 }, { 11999, 10, -4 }, { -10331, 10, -4 }, { -4816, 10, -4 }, { -15583, 10, -4 }, { 596, 10, -3 }, { 16479, 10, -4 }, { 3599, 10, -4 }, { -4349, 10, -4 }, { -19326, 10, -4 }, { -21544, 10, -4 }, { -1835, 10, -3 }, { -9829, 10, -4 }, { -15578, 10, -4 }, { -1379, 10, -4 }, { 4235, 10, -4 }, { 1464, 10, -4 }, { 29559, 10, -4 }, { -29278, 10, -4 }, { -31495, 10, -4 }, { -3049, 10, -3 }, { -35363, 10, -4 }, { -12587, 10, -4 }, { 35028, 10, -4 }, { 48148, 10, -4 }, { 48542, 10, -4 }, { 35579, 10, -4 }, { -15898, 10, -4 }, { -17482, 10, -4 }, { 2432, 10, -4 }, { 917, 10, -4 }, { 11614, 10, -4 }, { -5291, 10, -4 }, { 6744, 10, -4 }, { -14658, 10, -4 }, { -18613, 10, -4 }, { 19126, 10, -4 }, { -22174, 10, -4 }, { 12905, 10, -4 }, { 816, 10, -3 }, { 36631, 10, -4 }, { -32293, 10, -4 }, { -36238, 10, -4 }, { -3728, 10, -3 }, { -36108, 10, -4 }, { -2769, 10, -3 }, { -4938, 10, -4 }, { -1266, 10, -3 }, { -22205, 10, -4 }, { -43114, 10, -4 }, { 56492, 10, -4 }, { 57192, 10, -4 }, { 30875, 10, -4 } }, z { { -15624, 10, -4 }, { -4196, 10, -4 }, { -3303, 10, -4 }, { 7251, 10, -4 }, { -494, 10, -4 }, { 5375, 10, -4 }, { 4212, 10, -4 }, { 1993, 10, -4 }, { -3934, 10, -4 }, { -1424, 10, -4 }, { 2116, 10, -3 }, { -1, 10, -4 }, { -10955, 10, -4 }, { 12937, 10, -4 }, { -4722, 10, -4 }, { 276, 10, -3 }, { -612, 10, -3 }, { -1497, 10, -4 }, { 745, 10, -3 }, { 8845, 10, -4 }, { -39, 10, -3 }, { -13008, 10, -4 }, { 10883, 10, -4 }, { -11345, 10, -4 }, { -2089, 10, -4 }, { 4396, 10, -4 }, { -1487, 10, -4 }, { -75, 10, -4 }, { -2062, 10, -4 }, { -4537, 10, -4 }, { -3749, 10, -4 }, { 13657, 10, -4 }, { -4015, 10, -4 }, { 13212, 10, -4 }, { 22139, 10, -4 }, { 26195, 10, -4 }, { 26029, 10, -4 }, { -19519, 10, -4 }, { 23076, 10, -4 }, { 664, 10, -4 }, { -11998, 10, -4 }, { 12667, 10, -4 }, { 14778, 10, -4 }, { 1401, 10, -4 }, { -23108, 10, -4 }, { 19385, 10, -4 }, { -392, 10, -3 }, { -16763, 10, -4 }, { -18626, 10, -4 }, { 1051, 10, -3 }, { -533, 10, -3 }, { 9383, 10, -4 }, { -3688, 10, -4 }, { 2103, 10, -4 }, { -1732, 10, -4 }, { -661, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00424D2500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863391, 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 { 35526, 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 18409729556475946101", "10411042 1 18337673014698782416", "10554248 39 18267006427893581021", "10622 236 17842820382163624551", "10721379 63 18268441294425445620", "11059845 2 17558848195549871457", "11763715 3 18119548561081284228", "11963148 33 17622719143761852727", "12107183 9 18269564853912696393", "12166972 35 18343585148682240523", "12342043 65 17487619612021149446", "12516196 113 18409448064229091298", "12788726 201 17899132716008446474", "13009979 54 18131075904926380145", "13248334 5 18265897046020326220", "13533116 47 18335985380214198885", "13540713 4 18189595216238881244", "1361 4 18122343756021424191", "13673619 4 17968096395868270583", "13690498 29 18041276561424266589", "13785724 45 18341056237536483940", "14040222 275 18266481857536424662", "14068700 675 18342460300725783344", "14251764 30 18339920420402844850", "14347332 77 18118964694437119322", "14955137 171 18409732846045594947", "15021287 119 18412833460667975707", "15324884 4 17910353313732463888", "15347591 1 18339079428253752287", "15876981 60 18046075865566547892", "15927050 60 17979358886871955894", "16992752 21 18339372847354925262", "17686467 74 18268982113155968586", "1813 80 18342178830460667006", "20771845 65 18272934916532382704", "20775438 99 18118676866834649274", "21781055 127 16700644293315447835", "23522609 53 18122658039424757132", "23559900 14 18339917216921186067", "24180151 248 17967533505765635860", "24771750 20 17827366780557911372", "249999 5 18266740371190598968", "255183 451 18341618101126689846", "3103668 31 18045498617234948973", "32027 91 18334577979714264699", "3504750 166 17395281431435164778", "4017518 198 17907023129989869692", "4073 2 17903080267958466873", "44280117 145 17978516335471127390", "4516262 110 18049432945065081029", "469060 322 18196947569400273474", "5219985 9 18334578997315110230", "5385378 56 18194401314718204689", "6058803 2 18128547153364293729", "6697151 62 18265587967245950469", "6700243 42 17699031508706808590", "70251023 43 18334294257910229280", "77188 2 18410011014262017164", "7970288 3 18410006598619113278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58982, 10, -2 }, { 1754, 10, -2 }, { 591, 10, -2 }, { 12, 10, -1 }, { 1654, 10, -2 }, { 739, 10, -2 }, { -21, 10, -2 }, { -2441, 10, -2 }, { -31, 10, -2 }, { -979, 10, -2 }, { 111, 10, -2 }, { -66, 10, -2 }, { -56, 10, -2 }, { -132, 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 { 1270339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3245, 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 { 2, 125, 276, 263, 165, 218, 21, 63, 15, 28, 200, 88, 267, 198, 280, 217, 282, 169, 190, 281, 120, 23, 195, 194, 272, 127, 86, 40, 4, 214, 268, 153, 157, 253, 97, 130, 36, 210, 168, 14, 177, 148, 129, 227, 187, 146, 225, 250, 289, 81, 219, 93, 118, 53, 119, 111, 105, 284, 87, 288, 207, 261, 13, 42, 237, 138, 117, 208, 83, 79, 186, 44, 73, 206, 291, 25, 141, 256, 82, 199, 17, 65, 128, 251, 102, 72, 98, 35, 135, 29, 172, 84, 126, 114, 95, 78, 248, 151, 140, 9, 244, 176, 204, 32, 163, 252, 155, 64, 235, 196, 113, 122, 47, 75, 223, 181, 182, 171, 115, 202, 240, 203, 278, 109, 49, 5, 220, 274, 123, 238, 136, 149, 188, 139, 232, 60, 183, 260, 131, 137, 254, 51, 184, 154, 159, 270, 264, 121, 99, 189, 19, 275, 286, 158, 197, 221, 262, 242, 12, 104, 167, 234, 161, 230, 150, 91, 6, 236, 231, 18, 222, 33, 144, 24, 255, 133, 283, 101, 59, 48, 249, 173, 285, 257, 1, 62, 116, 259, 103, 273, 211, 94, 245, 132, 106, 67, 229, 239, 243, 80, 266, 191, 30, 3, 92, 41, 185, 57, 142, 213, 170, 112, 287, 39, 209, 156, 100, 162, 212, 152, 134, 71, 46, 228, 56, 226, 70, 224, 61, 38, 271, 147, 145, 160, 241, 16, 27, 124, 77, 175, 89, 174, 205, 290, 216, 54, 90, 52, 179, 58, 143, 68, 269, 180, 50, 107, 10, 34, 265, 164, 85, 277, 192, 74, 279, 258, 108, 166, 22, 55, 11, 37, 193, 69, 233, 247, 66, 246, 8, 215, 96, 201, 20, 43, 110, 76, 45, 26, 7, 31, 178 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.12", "11 0.3", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 0.14", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.01", "38 0.15", "39 0.15", "4 -0.66", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.54", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.3", "7 0.14", "8 -0.14", "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 { 9, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 2 27 28 29 30 rings", "6 12 15 16 17 19 20 rings", "6 8 13 14 22 23 25 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }