PC-Compounds ::= { { id { id cid 45381038 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 13, 21, 9, 14, 13, 14, 18, 14, 41, 42, 17, 21, 43, 23, 26, 27, 22, 27, 10, 11, 12, 13, 29, 30, 15, 16, 31, 32, 33, 17, 34, 19, 35, 20, 37, 38, 39, 20, 36, 40, 22, 24, 24, 25, 44, 28, 45, 28, 46, 47, 48 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 12, 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 }, conformers { { x { { 47796, 10, -4 }, { -22149, 10, -4 }, { 36721, 10, -4 }, { 3829, 10, -3 }, { 30953, 10, -4 }, { -827, 10, -3 }, { -52508, 10, -4 }, { -29411, 10, -4 }, { 40428, 10, -4 }, { 50956, 10, -4 }, { 28308, 10, -4 }, { 46979, 10, -4 }, { 45413, 10, -4 }, { 35369, 10, -4 }, { 1552, 10, -3 }, { 30104, 10, -4 }, { 4525, 10, -4 }, { 33973, 10, -4 }, { 1911, 10, -3 }, { 6321, 10, -4 }, { -20331, 10, -4 }, { -31901, 10, -4 }, { -55152, 10, -4 }, { -43981, 10, -4 }, { -68724, 10, -4 }, { -64223, 10, -4 }, { -39667, 10, -4 }, { -74452, 10, -4 }, { 59911, 10, -4 }, { 54147, 10, -4 }, { 39759, 10, -4 }, { 51178, 10, -4 }, { 5516, 10, -3 }, { 13751, 10, -4 }, { 39962, 10, -4 }, { 20521, 10, -4 }, { 4018, 10, -3 }, { 34959, 10, -4 }, { 2352, 10, -3 }, { -169, 10, -3 }, { 29958, 10, -4 }, { 28749, 10, -4 }, { -8729, 10, -4 }, { -45596, 10, -4 }, { -73955, 10, -4 }, { -64341, 10, -4 }, { -38358, 10, -4 }, { -84914, 10, -4 } }, y { { -5147, 10, -4 }, { 24983, 10, -4 }, { -10639, 10, -4 }, { -18738, 10, -4 }, { -32612, 10, -4 }, { 757, 10, -3 }, { -11665, 10, -4 }, { -8154, 10, -4 }, { 2759, 10, -4 }, { 934, 10, -4 }, { 11112, 10, -4 }, { 9922, 10, -4 }, { -7666, 10, -4 }, { -20362, 10, -4 }, { 555, 10, -3 }, { 24253, 10, -4 }, { 13127, 10, -4 }, { -28804, 10, -4 }, { 31831, 10, -4 }, { 26268, 10, -4 }, { 13611, 10, -4 }, { 4568, 10, -4 }, { 985, 10, -4 }, { 9513, 10, -4 }, { 2006, 10, -4 }, { -18727, 10, -4 }, { -1601, 10, -3 }, { -1047, 10, -3 }, { -411, 10, -3 }, { 10518, 10, -4 }, { 1152, 10, -3 }, { 19668, 10, -4 }, { 3909, 10, -4 }, { -4596, 10, -4 }, { 28798, 10, -4 }, { 42059, 10, -4 }, { -37726, 10, -4 }, { -25249, 10, -4 }, { -31437, 10, -4 }, { 32745, 10, -4 }, { -40635, 10, -4 }, { -34042, 10, -4 }, { -2058, 10, -4 }, { 19577, 10, -4 }, { 1072, 10, -3 }, { -28952, 10, -4 }, { -26295, 10, -4 }, { -13159, 10, -4 } }, z { { 2448, 10, -3 }, { 631, 10, -3 }, { -14346, 10, -4 }, { 7885, 10, -4 }, { -10264, 10, -4 }, { -1506, 10, -4 }, { -2495, 10, -4 }, { -4245, 10, -4 }, { -9422, 10, -4 }, { 1605, 10, -4 }, { -4972, 10, -4 }, { -21398, 10, -4 }, { 12686, 10, -4 }, { -5813, 10, -4 }, { -5259, 10, -4 }, { -649, 10, -4 }, { -1223, 10, -4 }, { 17551, 10, -4 }, { 3384, 10, -4 }, { 3101, 10, -4 }, { 2135, 10, -4 }, { 484, 10, -4 }, { 2229, 10, -4 }, { 3748, 10, -4 }, { 433, 10, -3 }, { -3434, 10, -4 }, { -5649, 10, -4 }, { 747, 10, -4 }, { -2255, 10, -4 }, { 5849, 10, -4 }, { -29501, 10, -4 }, { -18684, 10, -4 }, { -25552, 10, -4 }, { -8685, 10, -4 }, { -288, 10, -4 }, { 6759, 10, -4 }, { 16266, 10, -4 }, { 27839, 10, -4 }, { 15666, 10, -4 }, { 6376, 10, -4 }, { -4158, 10, -4 }, { -20062, 10, -4 }, { -4782, 10, -4 }, { 7443, 10, -4 }, { 8023, 10, -4 }, { -6961, 10, -4 }, { -938, 10, -3 }, { 1164, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B475AE0000001F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846846, 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 { 45778, 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 { "11443803 9 18263091063098616388", "12107183 9 18055930801118653161", "12166972 35 17458621147820503274", "13150687 139 18043555974316376260", "13533116 47 18333732420579852883", "1361 2 18412829066547906867", "13782708 43 17967811657191220339", "14251740 57 18200879457341256742", "14347332 77 18408037395427570221", "14400156 147 17411355217691939566", "15001296 14 18338513170336866495", "15003188 105 18188208702680949266", "15119646 104 18260264131717314739", "15183329 4 18413394237668443277", "15250474 111 18129370678614441871", "15324115 91 16225760800850103002", "15348495 7 13398629472395647933", "15352257 5 17531536477145350171", "15419008 42 18051683348945167781", "16992610 120 18123471838336337584", "17134984 74 18041285468680367275", "17492 89 18196093240196630062", "17857418 61 18410011039925611297", "1813 80 17967537856656702821", "19427546 62 17906453586491534788", "1979834 28 17703791392531593750", "20028762 73 18202002148733625119", "21033648 29 15841263731963489408", "21344244 78 17917986204814375081", "21421861 104 18340759438290514796", "21703447 108 18272928370818263345", "22061861 79 16370724820708787731", "23522609 53 18119844411008599205", "23559900 14 18268993253341323905", "239999 70 18131079268228573188", "25222932 49 18341892996013218670", "2838139 119 8718549372660537971", "3004659 81 18411425037364223477", "3411729 13 17844238752121224760", "3680242 22 18336829693322661883", "394071 54 16128363913425458400", "397830 11 12823006595629701263", "4073 2 18118407482533047121", "439807 62 18040150704335292683", "46194498 28 17313387871734366452", "463206 1 18338232790313091667", "5104073 3 17702667640028842633", "59682541 52 15213288708515433169", "6823239 73 17773613645555337470", "7970288 3 18051698746066131606", "960060 61 17967259710279470780" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5346, 10, -1 }, { 1726, 10, -2 }, { 323, 10, -2 }, { 135, 10, -2 }, { 2811, 10, -2 }, { 25, 10, -2 }, { 19, 10, -2 }, { 809, 10, -2 }, { 3, 10, -1 }, { -305, 10, -2 }, { 43, 10, -2 }, { -266, 10, -2 }, { 54, 10, -2 }, { -155, 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 { 1179327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2837, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 31, 76, 148, 179, 154, 186, 147, 143, 118, 139, 190, 26, 184, 136, 132, 174, 125, 193, 142, 157, 150, 115, 166, 140, 183, 163, 189, 156, 120, 108, 13, 48, 194, 151, 134, 159, 155, 102, 181, 162, 60, 182, 111, 131, 164, 185, 65, 158, 93, 160, 188, 175, 88, 176, 104, 133, 124, 94, 22, 1, 106, 96, 192, 180, 187, 178, 171, 91, 75, 167, 177, 169, 89, 146, 105, 44, 34, 59, 153, 165, 112, 173, 37, 14, 71, 77, 129, 127, 17, 87, 61, 100, 83, 144, 110, 122, 170, 126, 9, 78, 4, 53, 72, 149, 20, 130, 80, 99, 145, 107, 50, 103, 12, 25, 191, 116, 128, 86, 95, 52, 58, 39, 168, 74, 172, 84, 32, 29, 101, 15, 121, 114, 123, 141, 57, 138, 51, 109, 64, 54, 36, 97, 16, 113, 161, 55, 45, 66, 119, 117, 98, 85, 10, 30, 41, 56, 68, 42, 62, 47, 135, 11, 21, 49, 23, 92, 69, 63, 38, 70, 152, 137, 7, 33, 67, 24, 43, 19, 35, 73, 81, 3, 6, 40, 46, 79, 82, 90, 18, 2, 27, 28, 8, 5 } } } } }, 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 -0.57", "10 0.06", "11 -0.14", "13 0.57", "14 0.56", "15 -0.15", "16 -0.15", "17 0.12", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.62", "22 0.19", "23 -0.2", "24 -0.11", "25 -0.15", "26 -0.3", "27 0.4", "28 -0.15", "3 -0.7", "34 0.15", "35 0.15", "36 0.15", "4 -0.42", "40 0.15", "41 0.4", "42 0.4", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.06", "48 0.15", "5 -0.85", "6 -0.55", "7 0.29", "8 -0.62", "9 0.39" } }, { 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 { 46, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 donor", "3 7 8 27 cation", "5 7 23 25 26 28 rings", "6 11 15 16 17 19 20 rings", "6 3 4 9 10 13 14 rings", "6 7 8 22 23 24 27 rings" } } }, count { heavy-atom 28, 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 8 } } }