PC-Compounds ::= { { id { id cid 60193996 }, 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, 76, 77, 78 }, element { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 10, 19, 16, 23, 73, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 42, 13, 43, 44, 45, 23, 24, 46, 47, 48, 49, 50, 51, 16, 17, 18, 20, 21, 26, 22, 52, 53, 22, 27, 28, 29, 54, 55, 56, 57, 58, 59, 60, 61, 32, 62, 34, 63, 33, 64, 35, 65, 66, 67, 68, 33, 69, 70, 35, 71, 72, 37, 38, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, order { single, single, double, single, single, single, 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, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 9, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 24, bottom 23, below 46, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -2031, 10, -4 }, { -14065, 10, -4 }, { -489, 10, -4 }, { 44579, 10, -4 }, { 39403, 10, -4 }, { -2868, 10, -4 }, { -32786, 10, -4 }, { 24818, 10, -4 }, { 9666, 10, -4 }, { 3853, 10, -4 }, { -1072, 10, -4 }, { 8497, 10, -4 }, { 14614, 10, -4 }, { 15651, 10, -4 }, { -25964, 10, -4 }, { -14121, 10, -4 }, { -33167, 10, -4 }, { -44392, 10, -4 }, { -11988, 10, -4 }, { -29241, 10, -4 }, { -43853, 10, -4 }, { -19198, 10, -4 }, { 4416, 10, -4 }, { 14138, 10, -4 }, { -29624, 10, -4 }, { -54969, 10, -4 }, { -35715, 10, -4 }, { -53371, 10, -4 }, { -15687, 10, -4 }, { 22917, 10, -4 }, { 36512, 10, -4 }, { -64556, 10, -4 }, { -63749, 10, -4 }, { -32153, 10, -4 }, { -22123, 10, -4 }, { 56316, 10, -4 }, { 67967, 10, -4 }, { 56368, 10, -4 }, { 79672, 10, -4 }, { 68072, 10, -4 }, { 79723, 10, -4 }, { 17608, 10, -4 }, { -3866, 10, -4 }, { -10378, 10, -4 }, { 1648, 10, -4 }, { 16215, 10, -4 }, { 10332, 10, -4 }, { 19214, 10, -4 }, { 22562, 10, -4 }, { 21004, 10, -4 }, { 7665, 10, -4 }, { -19183, 10, -4 }, { -735, 10, -3 }, { 13157, 10, -4 }, { -3252, 10, -4 }, { 8115, 10, -4 }, { 15397, 10, -4 }, { 24022, 10, -4 }, { -24773, 10, -4 }, { -23243, 10, -4 }, { -38918, 10, -4 }, { -55734, 10, -4 }, { -43516, 10, -4 }, { -52809, 10, -4 }, { -7888, 10, -4 }, { 15957, 10, -4 }, { 18987, 10, -4 }, { 32381, 10, -4 }, { -72715, 10, -4 }, { -71297, 10, -4 }, { -37173, 10, -4 }, { -19307, 10, -4 }, { -2772, 10, -4 }, { 67986, 10, -4 }, { 47323, 10, -4 }, { 88744, 10, -4 }, { 68111, 10, -4 }, { 88835, 10, -4 } }, y { { -10294, 10, -4 }, { 7005, 10, -4 }, { 41785, 10, -4 }, { -13007, 10, -4 }, { 1841, 10, -4 }, { 16435, 10, -4 }, { 18412, 10, -4 }, { -15886, 10, -4 }, { 9686, 10, -4 }, { -4095, 10, -4 }, { 18746, 10, -4 }, { 19845, 10, -4 }, { -1339, 10, -3 }, { 17156, 10, -4 }, { 8399, 10, -4 }, { 10496, 10, -4 }, { -3296, 10, -4 }, { -239, 10, -4 }, { -19985, 10, -4 }, { -1613, 10, -3 }, { 13429, 10, -4 }, { -24059, 10, -4 }, { 30049, 10, -4 }, { 7229, 10, -4 }, { 32554, 10, -4 }, { -7796, 10, -4 }, { -20545, 10, -4 }, { 19969, 10, -4 }, { -36189, 10, -4 }, { -27435, 10, -4 }, { -8071, 10, -4 }, { -1402, 10, -4 }, { 12275, 10, -4 }, { -32668, 10, -4 }, { -40461, 10, -4 }, { -569, 10, -3 }, { -9082, 10, -4 }, { 4998, 10, -4 }, { -1785, 10, -4 }, { 12295, 10, -4 }, { 8904, 10, -4 }, { 8195, 10, -4 }, { -2395, 10, -4 }, { 17356, 10, -4 }, { 29326, 10, -4 }, { 24443, 10, -4 }, { -22938, 10, -4 }, { -9065, 10, -4 }, { 11351, 10, -4 }, { 26091, 10, -4 }, { 20508, 10, -4 }, { -15931, 10, -4 }, { -28729, 10, -4 }, { 32894, 10, -4 }, { 2646, 10, -3 }, { 3381, 10, -4 }, { -844, 10, -4 }, { 9387, 10, -4 }, { 35576, 10, -4 }, { 34556, 10, -4 }, { 38158, 10, -4 }, { -18471, 10, -4 }, { -14544, 10, -4 }, { 30609, 10, -4 }, { -42451, 10, -4 }, { -34618, 10, -4 }, { -23871, 10, -4 }, { -32632, 10, -4 }, { -7188, 10, -4 }, { 17048, 10, -4 }, { -36002, 10, -4 }, { -49888, 10, -4 }, { 48111, 10, -4 }, { -17401, 10, -4 }, { 7689, 10, -4 }, { -4426, 10, -4 }, { 20619, 10, -4 }, { 14586, 10, -4 } }, z { { 6555, 10, -4 }, { -25141, 10, -4 }, { -19987, 10, -4 }, { 2119, 10, -4 }, { 1911, 10, -3 }, { -7243, 10, -4 }, { 1347, 10, -4 }, { 1403, 10, -3 }, { 13843, 10, -4 }, { 18067, 10, -4 }, { 7236, 10, -4 }, { -15765, 10, -4 }, { 23734, 10, -4 }, { 25845, 10, -4 }, { -5195, 10, -4 }, { -13315, 10, -4 }, { -3172, 10, -4 }, { 511, 10, -3 }, { 9784, 10, -4 }, { -876, 10, -3 }, { 7804, 10, -4 }, { -2835, 10, -4 }, { -26369, 10, -4 }, { -22172, 10, -4 }, { 535, 10, -4 }, { 10589, 10, -4 }, { -20404, 10, -4 }, { 15707, 10, -4 }, { -8988, 10, -4 }, { 5153, 10, -4 }, { 12415, 10, -4 }, { 18528, 10, -4 }, { 21036, 10, -4 }, { -26286, 10, -4 }, { -20608, 10, -4 }, { 32, 10, -4 }, { 6909, 10, -4 }, { -8929, 10, -4 }, { 4828, 10, -4 }, { -11014, 10, -4 }, { -4135, 10, -4 }, { 6512, 10, -4 }, { 25688, 10, -4 }, { 12737, 10, -4 }, { 8248, 10, -4 }, { -9469, 10, -4 }, { 26961, 10, -4 }, { 32661, 10, -4 }, { 31928, 10, -4 }, { 22438, 10, -4 }, { 32571, 10, -4 }, { 16998, 10, -4 }, { 14467, 10, -4 }, { -32334, 10, -4 }, { -33277, 10, -4 }, { -30443, 10, -4 }, { -14897, 10, -4 }, { -26392, 10, -4 }, { 984, 10, -3 }, { -8067, 10, -4 }, { -828, 10, -4 }, { 8729, 10, -4 }, { -2504, 10, -3 }, { 17743, 10, -4 }, { -4716, 10, -4 }, { 9566, 10, -4 }, { -4408, 10, -4 }, { 3409, 10, -4 }, { 22777, 10, -4 }, { 27234, 10, -4 }, { -35321, 10, -4 }, { -2521, 10, -3 }, { -27009, 10, -4 }, { 13899, 10, -4 }, { -14309, 10, -4 }, { 10183, 10, -4 }, { -1799, 10, -3 }, { -5757, 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 "03967CCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1325798, 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 { 50837, 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 { "10165383 225 17846501401264379595", "10290309 65 18057890130063805383", "11445158 3 16805335417523804591", "11578080 2 15550539904954759915", "11621639 254 17967537917577490492", "12422481 6 18191594038921387939", "131258 43 17767113577050457654", "13383668 40 15482133621181480895", "13690498 29 18058442278401648726", "14020679 6 17704073979957165315", "14068700 675 18055899133507355775", "14394314 77 18040440953609274060", "14840074 17 18261111854855126197", "14856354 85 18130785689421787446", "14955137 171 17895203237149236505", "15274700 242 17603854569106964610", "15276724 80 18187644670231784148", "15297060 5 18131635578131113978", "15320295 40 9078828524660087354", "15444296 7 18335995232541959701", "15484559 13 15878666682626165020", "15849732 13 18335989705240816025", "16114785 44 12397129299378953213", "17809404 112 16127833935867409767", "19319366 153 18188770543942322362", "21304303 64 17967820483016496250", "469060 322 13479421496278161494", "50677037 204 18190450740123466132", "5265222 85 18272936046097828898", "563151 248 18410865390182292401", "57527293 21 18190737519590743451", "57527306 92 18040435465273519937", "6009941 240 17131833175114815346", "6371009 1 8286197258328600866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79947, 10, -2 }, { 1611, 10, -2 }, { 404, 10, -2 }, { 269, 10, -2 }, { 259, 10, -1 }, { 16, 10, -1 }, { 67, 10, -2 }, { -196, 10, -2 }, { -491, 10, -2 }, { -414, 10, -2 }, { 261, 10, -2 }, { -92, 10, -2 }, { -5, 10, -1 }, { -327, 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 { 1731878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 66, 61, 49, 34, 59, 11, 32, 44, 51, 40, 48, 60, 63, 4, 36, 7, 57, 41, 20, 50, 3, 58, 56, 47, 37, 9, 45, 55, 16, 38, 26, 2, 23, 46, 53, 42, 15, 17, 64, 24, 8, 28, 5, 31, 18, 14, 67, 13, 22, 35, 30, 52, 6, 29, 12, 65, 54, 10, 27, 33, 43, 21, 25, 62, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.56", "10 0.28", "11 0.3", "12 0.3", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "19 0.42", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.14", "23 0.28", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.3", "31 0.78", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "5 -0.57", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.66" } }, { 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 { 82, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 7 cation", "5 7 15 17 18 21 rings", "6 18 21 26 28 32 33 rings", "6 20 22 27 29 34 35 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }