PC-Compounds ::= { { id { id cid 59903453 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34 }, aid2 { 32, 33, 10, 59, 13, 60, 12, 22, 24, 22, 31, 33, 12, 13, 15, 16, 10, 12, 17, 35, 11, 36, 14, 19, 37, 20, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 21, 50, 51, 52, 53, 54, 22, 55, 56, 23, 57, 58, 26, 27, 25, 28, 61, 26, 62, 63, 64, 65, 66, 67, 29, 30, 68, 69, 70, 31, 71, 32, 72, 34, 73, 74, 75 }, order { single, single, single, single, single, single, double, single, single, double, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 17, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 11, below 36, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 19, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 20, bottom 8, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 25, bottom 28, below 61, parity clockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 27, right 26, rtop 25, rbottom 64, parity same, type planar }, planar { left 28, ltop 24, lbottom 29, right 30, rtop 71, rbottom 31, parity opposite, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 69455, 10, -4 }, { -48842, 10, -4 }, { -19638, 10, -4 }, { -31392, 10, -4 }, { 1156, 10, -4 }, { 11803, 10, -4 }, { 49047, 10, -4 }, { -868, 10, -3 }, { -24817, 10, -4 }, { -38545, 10, -4 }, { -41071, 10, -4 }, { -22363, 10, -4 }, { -9011, 10, -4 }, { -29888, 10, -4 }, { -6421, 10, -4 }, { 3179, 10, -4 }, { -23522, 10, -4 }, { -32383, 10, -4 }, { -54882, 10, -4 }, { -10785, 10, -4 }, { -20151, 10, -4 }, { 2126, 10, -4 }, { -15325, 10, -4 }, { 12163, 10, -4 }, { 7154, 10, -4 }, { -3462, 10, -4 }, { -2462, 10, -3 }, { 23487, 10, -4 }, { 20021, 10, -4 }, { 35599, 10, -4 }, { 47474, 10, -4 }, { 57512, 10, -4 }, { 60284, 10, -4 }, { 65342, 10, -4 }, { -17065, 10, -4 }, { -39617, 10, -4 }, { -41482, 10, -4 }, { 268, 10, -4 }, { -28594, 10, -4 }, { -20428, 10, -4 }, { -6391, 10, -4 }, { -14256, 10, -4 }, { 3174, 10, -4 }, { 2298, 10, -4 }, { 3814, 10, -4 }, { 12674, 10, -4 }, { -30912, 10, -4 }, { -24785, 10, -4 }, { -13657, 10, -4 }, { -35219, 10, -4 }, { -40834, 10, -4 }, { -5505, 10, -3 }, { -57588, 10, -4 }, { -62767, 10, -4 }, { -14801, 10, -4 }, { -18248, 10, -4 }, { -12196, 10, -4 }, { -22747, 10, -4 }, { -48134, 10, -4 }, { -18784, 10, -4 }, { 15152, 10, -4 }, { 15492, 10, -4 }, { 3287, 10, -4 }, { -98, 10, -3 }, { -33919, 10, -4 }, { -20229, 10, -4 }, { -2705, 10, -3 }, { 925, 10, -3 }, { 24124, 10, -4 }, { 23994, 10, -4 }, { 36829, 10, -4 }, { 58434, 10, -4 }, { 66381, 10, -4 }, { 75064, 10, -4 }, { 58419, 10, -4 } }, y { { -9144, 10, -4 }, { -16591, 10, -4 }, { -32163, 10, -4 }, { -35844, 10, -4 }, { 7333, 10, -4 }, { -4812, 10, -4 }, { 3209, 10, -4 }, { -30025, 10, -4 }, { -14253, 10, -4 }, { -8226, 10, -4 }, { 64, 10, -2 }, { -2743, 10, -3 }, { -25317, 10, -4 }, { 16108, 10, -4 }, { -45398, 10, -4 }, { -2399, 10, -3 }, { -16851, 10, -4 }, { 30755, 10, -4 }, { 11183, 10, -4 }, { -10328, 10, -4 }, { 39805, 10, -4 }, { -2541, 10, -4 }, { 40897, 10, -4 }, { 16623, 10, -4 }, { 28912, 10, -4 }, { 36372, 10, -4 }, { 48184, 10, -4 }, { 10224, 10, -4 }, { 5628, 10, -4 }, { 9088, 10, -4 }, { 2924, 10, -4 }, { -3338, 10, -4 }, { -2859, 10, -4 }, { -4537, 10, -4 }, { -7241, 10, -4 }, { -856, 10, -3 }, { 6431, 10, -4 }, { -28682, 10, -4 }, { 15348, 10, -4 }, { 13075, 10, -4 }, { -49222, 10, -4 }, { -5083, 10, -3 }, { -48042, 10, -4 }, { -13228, 10, -4 }, { -28016, 10, -4 }, { -26147, 10, -4 }, { -24129, 10, -4 }, { -7622, 10, -4 }, { -20913, 10, -4 }, { 31244, 10, -4 }, { 34766, 10, -4 }, { 12305, 10, -4 }, { 20786, 10, -4 }, { 4119, 10, -4 }, { -8661, 10, -4 }, { -5914, 10, -4 }, { 36541, 10, -4 }, { 49903, 10, -4 }, { -2531, 10, -3 }, { -30268, 10, -4 }, { 19744, 10, -4 }, { 35827, 10, -4 }, { 25891, 10, -4 }, { 38232, 10, -4 }, { 42571, 10, -4 }, { 49644, 10, -4 }, { 58088, 10, -4 }, { 5012, 10, -4 }, { -4305, 10, -4 }, { 12694, 10, -4 }, { 12514, 10, -4 }, { -4776, 10, -4 }, { -15135, 10, -4 }, { 339, 10, -4 }, { -48, 10, -4 } }, z { { 1928, 10, -4 }, { 12836, 10, -4 }, { -24719, 10, -4 }, { 315, 10, -3 }, { -1062, 10, -3 }, { -27124, 10, -4 }, { 11883, 10, -4 }, { -3068, 10, -4 }, { 11426, 10, -4 }, { 7418, 10, -4 }, { 12155, 10, -4 }, { 3867, 10, -4 }, { -17946, 10, -4 }, { 7642, 10, -4 }, { -2872, 10, -4 }, { 4615, 10, -4 }, { 26428, 10, -4 }, { 11495, 10, -4 }, { 732, 10, -3 }, { -20567, 10, -4 }, { 9448, 10, -4 }, { -19981, 10, -4 }, { -4862, 10, -4 }, { -9473, 10, -4 }, { -1733, 10, -4 }, { -939, 10, -3 }, { -14234, 10, -4 }, { -206, 10, -3 }, { 11838, 10, -4 }, { -7838, 10, -4 }, { -1836, 10, -4 }, { -8924, 10, -4 }, { 14999, 10, -4 }, { 28797, 10, -4 }, { 8398, 10, -4 }, { -3499, 10, -4 }, { 23126, 10, -4 }, { -22755, 10, -4 }, { -322, 10, -3 }, { 12253, 10, -4 }, { 7407, 10, -4 }, { -8273, 10, -4 }, { -7463, 10, -4 }, { 5486, 10, -4 }, { 14782, 10, -4 }, { -413, 10, -4 }, { 29947, 10, -4 }, { 32166, 10, -4 }, { 2887, 10, -3 }, { 22083, 10, -4 }, { 5792, 10, -4 }, { -3573, 10, -4 }, { 11815, 10, -4 }, { 1011, 10, -3 }, { -30651, 10, -4 }, { -13947, 10, -4 }, { 16211, 10, -4 }, { 12903, 10, -4 }, { 8602, 10, -4 }, { -34218, 10, -4 }, { -19573, 10, -4 }, { 24, 10, -4 }, { 8025, 10, -4 }, { -19836, 10, -4 }, { -15563, 10, -4 }, { -24162, 10, -4 }, { -10247, 10, -4 }, { 13598, 10, -4 }, { 13905, 10, -4 }, { 19206, 10, -4 }, { -18094, 10, -4 }, { -19601, 10, -4 }, { 31342, 10, -4 }, { 30041, 10, -4 }, { 35995, 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 "03920DDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 721889, 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 { 50753, 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 { "10074138 170 18339624673687360656", "10838868 49 18334846191435742208", "12422481 6 18060142055127608014", "12597179 24 18049439236400904532", "12633046 712 17606688186243629407", "12633257 1 18197238033427074875", "12838863 1 18341328972845616863", "131258 38 17028546349338596547", "13773456 30 17684360660095767805", "14114207 22 16228280757411416841", "14117953 113 18410299095240950365", "14725015 67 18340210791052982209", "15145343 53 18197763437046219473", "15320294 125 18040996202870150602", "15320295 40 18201145651166823367", "15328829 1 17605299396522096500", "15439362 3 17255394921470977948", "16114785 44 18199444650406280824", "16728300 4 18113051628023811427", "19319366 153 16961574026886606621", "20764821 26 18050604895589678421", "20766409 102 18118120497916188356", "21033648 29 17632313275438634587", "21795232 338 18341325644651806640", "229767 44 18410859841026465688", "238918 7 18129672897681207597", "35225 105 18198036145814752609", "4403749 210 18336253541130655600", "484985 159 17822836611745226362", "5080951 261 17824513350568102184", "508180 173 17903317672212710583", "5085150 59 18263916644894396993", "513202 73 18337123271933787794", "5171179 24 17767136306059878423", "7097593 13 17833838552520155101", "9896288 288 18196371416738957064", "9981440 41 18339373967919656307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66923, 10, -2 }, { 1217, 10, -2 }, { 59, 10, -1 }, { 232, 10, -2 }, { 2265, 10, -2 }, { 159, 10, -2 }, { -9, 10, -2 }, { 13, 10, -2 }, { 789, 10, -2 }, { -821, 10, -2 }, { -16, 10, -1 }, { 67, 10, -2 }, { -86, 10, -2 }, { -7, 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 { 134332, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3972, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 78, 68, 21, 27, 39, 53, 60, 79, 59, 65, 55, 67, 40, 50, 73, 47, 26, 32, 71, 13, 38, 62, 61, 75, 52, 66, 42, 72, 7, 36, 33, 11, 16, 41, 54, 64, 77, 23, 46, 63, 45, 51, 69, 6, 31, 3, 10, 8, 24, 12, 19, 30, 76, 34, 48, 22, 5, 18, 57, 14, 74, 17, 56, 2, 28, 58, 43, 4, 25, 35, 37, 9, 44, 49, 70, 20, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.28", "12 0.45", "13 0.28", "2 -0.68", "20 0.06", "21 0.14", "22 0.66", "23 -0.28", "24 0.42", "25 0.14", "26 -0.29", "27 0.14", "28 -0.28", "29 0.14", "3 -0.68", "30 -0.1", "31 0.18", "32 -0.11", "33 0.2", "34 0.18", "4 -0.57", "5 -0.43", "59 0.4", "6 -0.57", "60 0.4", "64 0.15", "7 -0.57", "71 0.15", "72 0.15", "8 0.06", "9 0.06" } }, { 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 { 44, 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 { "10", "1 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 15 16 hydrophobe", "5 1 7 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }