PC-Compounds ::= { { id { id cid 45758992 }, 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 }, element { s, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 17, 20, 26, 21, 27, 22, 28, 14, 9, 14, 33, 10, 13, 10, 14, 29, 30, 11, 31, 32, 17, 16, 19, 13, 15, 18, 20, 34, 22, 35, 36, 23, 37, 24, 38, 21, 23, 25, 39, 25, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3103, 10, -4 }, { 25221, 10, -4 }, { 49565, 10, -4 }, { 4542, 10, -4 }, { -40284, 10, -4 }, { -36946, 10, -4 }, { -9908, 10, -4 }, { -33421, 10, -4 }, { -40234, 10, -4 }, { -19127, 10, -4 }, { -2817, 10, -3 }, { 14343, 10, -4 }, { 2132, 10, -4 }, { -37259, 10, -4 }, { 13936, 10, -4 }, { -17284, 10, -4 }, { -13971, 10, -4 }, { 26561, 10, -4 }, { -27842, 10, -4 }, { 25746, 10, -4 }, { 37962, 10, -4 }, { -6071, 10, -4 }, { 38369, 10, -4 }, { -16628, 10, -4 }, { -5743, 10, -4 }, { 26255, 10, -4 }, { 61617, 10, -4 }, { 3536, 10, -4 }, { -36194, 10, -4 }, { -3966, 10, -3 }, { -44519, 10, -4 }, { -48, 10, -1 }, { -34106, 10, -4 }, { 4499, 10, -4 }, { -18081, 10, -4 }, { -19211, 10, -4 }, { 27542, 10, -4 }, { -36244, 10, -4 }, { 47483, 10, -4 }, { -16373, 10, -4 }, { 2933, 10, -4 }, { 17741, 10, -4 }, { 35627, 10, -4 }, { 26176, 10, -4 }, { 63541, 10, -4 }, { 61718, 10, -4 }, { 69837, 10, -4 }, { 2706, 10, -4 }, { -4571, 10, -4 }, { 12874, 10, -4 } }, y { { -41349, 10, -4 }, { 17845, 10, -4 }, { 5327, 10, -4 }, { 28419, 10, -4 }, { -10277, 10, -4 }, { -2733, 10, -4 }, { -19306, 10, -4 }, { -26246, 10, -4 }, { 11115, 10, -4 }, { -29584, 10, -4 }, { 19145, 10, -4 }, { -16655, 10, -4 }, { -24336, 10, -4 }, { -1237, 10, -3 }, { -2953, 10, -4 }, { 20056, 10, -4 }, { -42237, 10, -4 }, { -22935, 10, -4 }, { 25688, 10, -4 }, { 4469, 10, -4 }, { -1811, 10, -4 }, { 27512, 10, -4 }, { -15512, 10, -4 }, { 33142, 10, -4 }, { 34053, 10, -4 }, { 21908, 10, -4 }, { -1855, 10, -4 }, { 2148, 10, -3 }, { -27112, 10, -4 }, { -33468, 10, -4 }, { 15201, 10, -4 }, { 11602, 10, -4 }, { -5354, 10, -4 }, { 203, 10, -3 }, { 14823, 10, -4 }, { -51669, 10, -4 }, { -33493, 10, -4 }, { 25062, 10, -4 }, { -21034, 10, -4 }, { 38243, 10, -4 }, { 39926, 10, -4 }, { 18147, 10, -4 }, { 1835, 10, -3 }, { 32835, 10, -4 }, { -9403, 10, -4 }, { -6081, 10, -4 }, { 5362, 10, -4 }, { 10658, 10, -4 }, { 25468, 10, -4 }, { 23242, 10, -4 } }, z { { 2089, 10, -4 }, { 5499, 10, -4 }, { 674, 10, -4 }, { -14699, 10, -4 }, { 14135, 10, -4 }, { -7564, 10, -4 }, { -1527, 10, -4 }, { -2719, 10, -4 }, { -5116, 10, -4 }, { -1137, 10, -4 }, { -1192, 10, -4 }, { 233, 10, -4 }, { 68, 10, -4 }, { 2416, 10, -4 }, { 2811, 10, -4 }, { -9867, 10, -4 }, { 742, 10, -4 }, { -219, 10, -3 }, { 11122, 10, -4 }, { 297, 10, -3 }, { 548, 10, -4 }, { -6225, 10, -4 }, { -2033, 10, -4 }, { 14764, 10, -4 }, { 609, 10, -3 }, { 19132, 10, -4 }, { -1898, 10, -4 }, { -27126, 10, -4 }, { -13295, 10, -4 }, { 2695, 10, -4 }, { -14336, 10, -4 }, { 2602, 10, -4 }, { -16959, 10, -4 }, { 4856, 10, -4 }, { -19338, 10, -4 }, { 1372, 10, -4 }, { -4527, 10, -4 }, { 17986, 10, -4 }, { -4058, 10, -4 }, { 24349, 10, -4 }, { 8959, 10, -4 }, { 2489, 10, -3 }, { 2353, 10, -3 }, { 19475, 10, -4 }, { 5802, 10, -4 }, { -12003, 10, -4 }, { -1393, 10, -4 }, { -25652, 10, -4 }, { -33317, 10, -4 }, { -32566, 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 "02BA3A1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909377, 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 { 45679, 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 { "10064457 181 18196661692071794056", "10454371 7 18339095877836292732", "10675989 125 17039214425332264517", "1100329 8 18266181815215139359", "11014199 57 17905611351799291570", "11135609 187 18121206590283417693", "11513181 2 17769095988394505702", "12038231 1 18339359643797353163", "12633257 1 17763740988446266329", "12645989 146 18128817636971555566", "13122387 1 17330270568115476915", "13140716 1 18338506470061271323", "13402501 40 18411698777057120595", "13773456 30 17323211746436408316", "138480 1 16537923933023600291", "14081887 123 18341602746049050097", "14251757 5 18264783227760853486", "14765038 42 17986690189460504152", "14931854 50 18270109111503476037", "15297060 5 18271253720161083824", "16067690 210 15336572411646848521", "18336668 15 18042404797234337429", "19591789 44 18122624947023261062", "19930381 70 16537920634895321225", "20764821 26 18412535522506496001", "20775438 99 16759678407908416319", "20905425 154 17473552820372467181", "21796203 349 17829371112333817649", "238 59 17034974747434044149", "2818148 4 17541960010195006995", "3052486 1 18333741208410046870", "35225 105 18123163759012078783", "392239 28 18271803557611356336", "469060 322 16950286195454490695", "484989 97 18118112796786287967", "57091435 65 17471862870789539395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54664, 10, -2 }, { 836, 10, -2 }, { 582, 10, -2 }, { 138, 10, -2 }, { 75, 10, -1 }, { 27, 10, -1 }, { 42, 10, -2 }, { -27, 10, -2 }, { -56, 10, -2 }, { -318, 10, -2 }, { -54, 10, -2 }, { -26, 10, -2 }, { -155, 10, -2 }, { 19, 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 { 1157161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3096, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 4, 54, 6, 37, 70, 23, 65, 5, 64, 55, 19, 75, 61, 35, 12, 7, 44, 62, 56, 67, 11, 38, 49, 77, 33, 59, 20, 24, 9, 72, 40, 29, 28, 16, 68, 60, 51, 66, 41, 18, 63, 15, 57, 14, 3, 76, 71, 13, 39, 8, 31, 74, 34, 45, 52, 21, 17, 43, 69, 30, 27, 26, 58, 2, 25, 36, 42, 46, 50, 22, 32, 73, 53, 48, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.05", "11 -0.14", "12 0.05", "13 0.33", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "6 -0.73", "7 -0.57", "8 0.24", "9 0.44" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 10 13 17 rings", "6 11 16 19 22 24 25 rings", "6 12 15 18 20 21 23 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }