PC-Compounds ::= { { id { id cid 40586562 }, 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, 61, 62, 63, 64, 65 }, element { f, o, o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 17, 26, 29, 27, 29, 20, 12, 15, 20, 16, 17, 45, 9, 10, 23, 30, 11, 30, 17, 18, 37, 14, 16, 38, 39, 21, 22, 40, 19, 41, 42, 43, 44, 46, 47, 48, 24, 25, 23, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 18, bottom 17, below 37, parity counterclockwise, 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, 61, 62, 63, 64, 65 }, conformers { { x { { 100231, 10, -4 }, { -22039, 10, -4 }, { -57018, 10, -4 }, { -46696, 10, -4 }, { 12106, 10, -4 }, { -6727, 10, -4 }, { -28977, 10, -4 }, { 26329, 10, -4 }, { 37203, 10, -4 }, { 28276, 10, -4 }, { 41283, 10, -4 }, { -14085, 10, -4 }, { -51801, 10, -4 }, { -58892, 10, -4 }, { -1353, 10, -3 }, { -37417, 10, -4 }, { -21862, 10, -4 }, { -23437, 10, -4 }, { -22109, 10, -4 }, { 6196, 10, -4 }, { -59422, 10, -4 }, { -73035, 10, -4 }, { 12692, 10, -4 }, { -35993, 10, -4 }, { -16087, 10, -4 }, { -43458, 10, -4 }, { -37564, 10, -4 }, { -23878, 10, -4 }, { -59, 10, -1 }, { 46324, 10, -4 }, { 60212, 10, -4 }, { 69117, 10, -4 }, { 64827, 10, -4 }, { 82635, 10, -4 }, { 78345, 10, -4 }, { 87249, 10, -4 }, { -7129, 10, -4 }, { -57577, 10, -4 }, { -51838, 10, -4 }, { -5319, 10, -3 }, { -5853, 10, -4 }, { -18908, 10, -4 }, { -36895, 10, -4 }, { -33327, 10, -4 }, { -28099, 10, -4 }, { -32468, 10, -4 }, { -27064, 10, -4 }, { -18317, 10, -4 }, { -64129, 10, -4 }, { -49441, 10, -4 }, { -65217, 10, -4 }, { -79374, 10, -4 }, { -72802, 10, -4 }, { -77735, 10, -4 }, { 14407, 10, -4 }, { 6662, 10, -4 }, { -40931, 10, -4 }, { -5324, 10, -4 }, { -19277, 10, -4 }, { -65331, 10, -4 }, { -6418, 10, -3 }, { 65822, 10, -4 }, { 58176, 10, -4 }, { 89573, 10, -4 }, { 81946, 10, -4 } }, y { { 3578, 10, -4 }, { -4187, 10, -4 }, { 23278, 10, -4 }, { 3885, 10, -3 }, { 11373, 10, -4 }, { -1847, 10, -4 }, { -25687, 10, -4 }, { -7976, 10, -4 }, { -7176, 10, -4 }, { -5779, 10, -4 }, { -3354, 10, -4 }, { -14173, 10, -4 }, { -2324, 10, -3 }, { -30282, 10, -4 }, { 9109, 10, -4 }, { -2772, 10, -3 }, { -13917, 10, -4 }, { -1605, 10, -3 }, { 17227, 10, -4 }, { 588, 10, -4 }, { -45364, 10, -4 }, { -24951, 10, -4 }, { -11174, 10, -4 }, { 15712, 10, -4 }, { 2631, 10, -3 }, { 23404, 10, -4 }, { 32295, 10, -4 }, { 33984, 10, -4 }, { 33091, 10, -4 }, { -4264, 10, -4 }, { -2243, 10, -4 }, { 776, 10, -4 }, { -3293, 10, -4 }, { 2742, 10, -4 }, { -1328, 10, -4 }, { 169, 10, -3 }, { -22609, 10, -4 }, { -2475, 10, -3 }, { -1243, 10, -3 }, { -28557, 10, -4 }, { 15885, 10, -4 }, { 6097, 10, -4 }, { -38306, 10, -4 }, { -22067, 10, -4 }, { -33351, 10, -4 }, { -9939, 10, -4 }, { -26405, 10, -4 }, { -14577, 10, -4 }, { -47612, 10, -4 }, { -49841, 10, -4 }, { -50411, 10, -4 }, { -26568, 10, -4 }, { -142, 10, -2 }, { -29914, 10, -4 }, { -19466, 10, -4 }, { -14425, 10, -4 }, { 8953, 10, -4 }, { 27676, 10, -4 }, { 41023, 10, -4 }, { 41129, 10, -4 }, { 28316, 10, -4 }, { 1662, 10, -4 }, { -5628, 10, -4 }, { 5093, 10, -4 }, { -2145, 10, -4 } }, z { { 5093, 10, -4 }, { -8366, 10, -4 }, { 1464, 10, -4 }, { -13758, 10, -4 }, { 9151, 10, -4 }, { 13274, 10, -4 }, { -3023, 10, -4 }, { -4629, 10, -4 }, { 3168, 10, -4 }, { -17706, 10, -4 }, { -18776, 10, -4 }, { 12235, 10, -4 }, { -11983, 10, -4 }, { -243, 10, -4 }, { 2027, 10, -3 }, { -14465, 10, -4 }, { -857, 10, -4 }, { 24078, 10, -4 }, { 11002, 10, -4 }, { 8121, 10, -4 }, { -2829, 10, -4 }, { 2083, 10, -4 }, { 98, 10, -3 }, { 11293, 10, -4 }, { 2119, 10, -4 }, { 2605, 10, -4 }, { -6088, 10, -4 }, { -6574, 10, -4 }, { -8918, 10, -4 }, { -6142, 10, -4 }, { -3247, 10, -4 }, { -13551, 10, -4 }, { 9874, 10, -4 }, { -10734, 10, -4 }, { 12692, 10, -4 }, { 2388, 10, -4 }, { 11821, 10, -4 }, { -21191, 10, -4 }, { -10049, 10, -4 }, { 8969, 10, -4 }, { 24265, 10, -4 }, { 29279, 10, -4 }, { -17166, 10, -4 }, { -22918, 10, -4 }, { 3578, 10, -4 }, { 23679, 10, -4 }, { 24306, 10, -4 }, { 33655, 10, -4 }, { -12462, 10, -4 }, { -2731, 10, -4 }, { 4982, 10, -4 }, { -6701, 10, -4 }, { 4155, 10, -4 }, { 10638, 10, -4 }, { 7909, 10, -4 }, { -7545, 10, -4 }, { 18157, 10, -4 }, { 1937, 10, -4 }, { -13414, 10, -4 }, { -4988, 10, -4 }, { -17314, 10, -4 }, { -23874, 10, -4 }, { 18152, 10, -4 }, { -18751, 10, -4 }, { 22905, 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 "026B4D4200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818765, 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 { 55977, 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 { "10076449 9 17918276467725981291", "10190206 1 18336537254079733095", "10290309 65 17703799080634317750", "10577160 103 18129928100686457352", "11135926 11 15985106306202632926", "11297750 10 18127686235268895169", "12373685 5 18337380540649015090", "12788726 201 18334570253258139787", "13690498 29 18272086136410414511", "13947934 56 18411132507901477802", "14068700 675 18262799708431054415", "14118638 360 18335416859857649338", "14294032 229 18337676313381820393", "14556957 393 18188224206858234661", "15183329 4 16877938357060924330", "15328684 2 18114446887004543914", "15461852 350 18410579487832778062", "1577012 14 18187083937235757810", "16989713 51 18271803566438706791", "17686467 74 18198622323246365530", "19427546 20 18410291406858937807", "20511986 3 18262515893282476210", "20609170 92 18131073693097428814", "21756936 100 17894634721234230249", "21927370 108 18262530307192994635", "23576562 1 18334017215451122740", "249057 25 17822018644230408782", "255183 451 17910669101831020423", "4403749 210 18272082843167225086", "44249763 50 18272077289421265352", "5080951 261 18342182163503287643", "563151 97 18260829276542072650", "57828716 16 18335127684220381306", "5969126 39 18411138077935730699", "6086070 43 18059848442868568890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 241, 10, -1 }, { 455, 10, -2 }, { 166, 10, -2 }, { 58, 10, 0 }, { 99, 10, -2 }, { 29, 10, -2 }, { -522, 10, -2 }, { -345, 10, -2 }, { -1627, 10, -2 }, { -141, 10, -2 }, { 19, 10, -2 }, { -12, 10, -2 }, { 3, 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 { 1452355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3789, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 251, 104, 87, 55, 76, 63, 200, 142, 157, 183, 196, 113, 138, 121, 176, 112, 86, 228, 224, 119, 90, 235, 153, 135, 94, 247, 209, 188, 22, 158, 79, 155, 181, 242, 66, 69, 222, 173, 14, 73, 10, 248, 143, 193, 54, 194, 202, 152, 106, 220, 103, 75, 82, 43, 136, 93, 182, 164, 185, 223, 51, 250, 151, 89, 237, 18, 128, 74, 198, 162, 159, 38, 243, 81, 219, 17, 56, 150, 165, 58, 186, 145, 40, 231, 4, 225, 213, 46, 39, 169, 210, 184, 91, 221, 189, 239, 190, 149, 27, 111, 105, 78, 71, 24, 101, 249, 64, 37, 197, 233, 177, 44, 163, 70, 126, 131, 208, 68, 154, 120, 211, 19, 95, 144, 230, 11, 166, 26, 132, 88, 67, 28, 13, 116, 52, 191, 124, 5, 108, 117, 245, 102, 217, 92, 175, 115, 65, 77, 178, 161, 216, 9, 107, 187, 140, 97, 180, 203, 192, 110, 47, 212, 122, 141, 80, 57, 34, 72, 227, 146, 232, 41, 100, 229, 84, 96, 201, 127, 236, 215, 199, 206, 252, 137, 214, 168, 49, 30, 123, 172, 12, 99, 240, 15, 160, 60, 246, 207, 45, 114, 134, 53, 83, 36, 25, 174, 241, 170, 195, 171, 118, 253, 244, 21, 59, 205, 33, 179, 133, 218, 16, 130, 50, 147, 7, 98, 42, 226, 156, 32, 167, 238, 35, 8, 48, 125, 20, 234, 148, 61, 2, 129, 62, 29, 85, 31, 109, 139, 204, 23, 1, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.36", "15 0.44", "16 0.3", "17 0.57", "19 -0.14", "2 -0.57", "20 0.57", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "45 0.37", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 126, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 14 21 22 hydrophobe", "3 9 11 30 cation", "5 3 4 26 27 29 rings", "5 8 9 10 11 30 rings", "6 19 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }