PC-Compounds ::= { { id { id cid 51070119 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 9, 21, 15, 16, 30, 33, 31, 34, 10, 11, 16, 12, 15, 43, 13, 23, 24, 17, 14, 35, 36, 15, 37, 38, 13, 39, 40, 41, 42, 18, 19, 17, 20, 25, 44, 26, 45, 21, 46, 22, 27, 29, 47, 48, 49, 50, 51, 52, 28, 53, 28, 54, 30, 55, 56, 32, 57, 31, 32, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 3766, 10, -4 }, { -18618, 10, -4 }, { -27118, 10, -4 }, { 55754, 10, -4 }, { 66117, 10, -4 }, { -30343, 10, -4 }, { -6513, 10, -4 }, { 2498, 10, -3 }, { -9738, 10, -4 }, { -43454, 10, -4 }, { -24992, 10, -4 }, { 3232, 10, -4 }, { 15418, 10, -4 }, { -54741, 10, -4 }, { -16684, 10, -4 }, { -23347, 10, -4 }, { -10339, 10, -4 }, { -59812, 10, -4 }, { -60158, 10, -4 }, { 2348, 10, -4 }, { 10861, 10, -4 }, { 25052, 10, -4 }, { 32747, 10, -4 }, { 33916, 10, -4 }, { -70297, 10, -4 }, { -70641, 10, -4 }, { 33652, 10, -4 }, { -7571, 10, -3 }, { 30254, 10, -4 }, { 47455, 10, -4 }, { 52657, 10, -4 }, { 44057, 10, -4 }, { 49632, 10, -4 }, { 70608, 10, -4 }, { -4429, 10, -3 }, { -44023, 10, -4 }, { -19053, 10, -4 }, { -3304, 10, -3 }, { 5829, 10, -4 }, { -1509, 10, -4 }, { 11891, 10, -4 }, { 19939, 10, -4 }, { -5683, 10, -4 }, { -55705, 10, -4 }, { -56405, 10, -4 }, { 4869, 10, -4 }, { 39904, 10, -4 }, { 3837, 10, -3 }, { 26378, 10, -4 }, { 40958, 10, -4 }, { 39661, 10, -4 }, { 28221, 10, -4 }, { -74248, 10, -4 }, { -74876, 10, -4 }, { 2914, 10, -3 }, { -83877, 10, -4 }, { 23774, 10, -4 }, { 47381, 10, -4 }, { 44109, 10, -4 }, { 43471, 10, -4 }, { 57701, 10, -4 }, { 67243, 10, -4 }, { 67854, 10, -4 }, { 8155, 10, -3 } }, y { { -22602, 10, -4 }, { 26681, 10, -4 }, { -1489, 10, -3 }, { -8104, 10, -4 }, { -14206, 10, -4 }, { 2228, 10, -4 }, { 23831, 10, -4 }, { 39714, 10, -4 }, { -2148, 10, -3 }, { 6715, 10, -4 }, { 9142, 10, -4 }, { 34278, 10, -4 }, { 28974, 10, -4 }, { -315, 10, -4 }, { 209, 10, -2 }, { -8391, 10, -4 }, { -12201, 10, -4 }, { -12226, 10, -4 }, { 5067, 10, -4 }, { -7162, 10, -4 }, { -14026, 10, -4 }, { -14062, 10, -4 }, { 4247, 10, -3 }, { 36324, 10, -4 }, { -18756, 10, -4 }, { -1464, 10, -4 }, { -11037, 10, -4 }, { -13377, 10, -4 }, { -17126, 10, -4 }, { -11072, 10, -4 }, { -14136, 10, -4 }, { -17165, 10, -4 }, { -5083, 10, -4 }, { -17443, 10, -4 }, { 1759, 10, -3 }, { 4701, 10, -4 }, { 2471, 10, -4 }, { 13031, 10, -4 }, { 38123, 10, -4 }, { 42386, 10, -4 }, { 24937, 10, -4 }, { 20515, 10, -4 }, { 18398, 10, -4 }, { -16529, 10, -4 }, { 14393, 10, -4 }, { 368, 10, -4 }, { 50565, 10, -4 }, { 33696, 10, -4 }, { 45905, 10, -4 }, { 44496, 10, -4 }, { 27197, 10, -4 }, { 34891, 10, -4 }, { -28029, 10, -4 }, { 2738, 10, -4 }, { -8768, 10, -4 }, { -18458, 10, -4 }, { -19442, 10, -4 }, { -19618, 10, -4 }, { -13667, 10, -4 }, { 3956, 10, -4 }, { -2953, 10, -4 }, { -10051, 10, -4 }, { -27667, 10, -4 }, { -17027, 10, -4 } }, z { { 7512, 10, -4 }, { -8669, 10, -4 }, { -20633, 10, -4 }, { -1712, 10, -3 }, { 794, 10, -3 }, { -4679, 10, -4 }, { 10965, 10, -4 }, { -1003, 10, -4 }, { 4435, 10, -4 }, { -9546, 10, -4 }, { 6675, 10, -4 }, { 8768, 10, -4 }, { 1359, 10, -4 }, { -2576, 10, -4 }, { 1995, 10, -4 }, { -10889, 10, -4 }, { -5159, 10, -4 }, { -777, 10, -3 }, { 9098, 10, -4 }, { -8511, 10, -4 }, { -261, 10, -4 }, { 1808, 10, -4 }, { 11101, 10, -4 }, { -12097, 10, -4 }, { -1289, 10, -4 }, { 15579, 10, -4 }, { -8749, 10, -4 }, { 10387, 10, -4 }, { 14382, 10, -4 }, { -6733, 10, -4 }, { 5841, 10, -4 }, { 16398, 10, -4 }, { -29645, 10, -4 }, { 21085, 10, -4 }, { -8419, 10, -4 }, { -20316, 10, -4 }, { 12973, 10, -4 }, { 12979, 10, -4 }, { 18676, 10, -4 }, { 3115, 10, -4 }, { -8229, 10, -4 }, { 6708, 10, -4 }, { 19507, 10, -4 }, { -16862, 10, -4 }, { 13217, 10, -4 }, { -15836, 10, -4 }, { 9255, 10, -4 }, { 14507, 10, -4 }, { 19308, 10, -4 }, { -14014, 10, -4 }, { -10122, 10, -4 }, { -21349, 10, -4 }, { -5334, 10, -4 }, { 24655, 10, -4 }, { -18353, 10, -4 }, { 15429, 10, -4 }, { 22803, 10, -4 }, { 26426, 10, -4 }, { -33619, 10, -4 }, { -29055, 10, -4 }, { -36735, 10, -4 }, { 28435, 10, -4 }, { 23889, 10, -4 }, { 20945, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030B44A700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 10098, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10675989 125 18124319569214881244", "11445158 3 18408595981324493559", "11646440 116 18342174444998592090", "12107698 1 18410009923170882649", "12166972 35 17967533445946400382", "13560911 43 18186518800696168044", "13782708 43 17530680979293838195", "14040221 8 17822846478229611525", "14114211 68 18044111265488851748", "14849402 71 18336267945696196188", "14955137 171 17917998278531179067", "15183329 4 11023821769594244371", "15219463 3 14835581262049602731", "15264996 151 18187075140858620016", "15840311 113 16917348130865452579", "15927050 60 17980762967040533958", "18336668 15 18187922829757915396", "19315092 285 16662595572691840170", "19611394 137 18334016081516251851", "19841028 212 18195521718422785919", "20771845 171 17677898027252957261", "21360443 120 18119528992783749380", "21792965 106 10015046222288563587", "24771293 8 17988350551203197704", "25019877 29 17131823249239900670", "3178227 256 18409454678610674299", "4093350 32 17060346262066724796", "437795 51 18189347916859230707", "469060 322 18268437832190857449", "58083652 198 18410851097591544953", "59521660 218 18261104231399380861", "6669772 16 18115302422540608897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65043, 10, -2 }, { 1843, 10, -2 }, { 428, 10, -2 }, { 184, 10, -2 }, { 1533, 10, -2 }, { 661, 10, -2 }, { 55, 10, -2 }, { -1151, 10, -2 }, { -423, 10, -2 }, { -516, 10, -2 }, { -9, 10, -1 }, { -231, 10, -2 }, { -53, 10, -2 }, { -126, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1371765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 60, 56, 72, 57, 71, 78, 86, 67, 27, 68, 54, 48, 74, 51, 80, 52, 50, 53, 13, 47, 84, 46, 28, 34, 39, 69, 62, 22, 41, 61, 45, 29, 77, 11, 30, 82, 79, 70, 58, 73, 1, 59, 6, 81, 40, 17, 35, 63, 7, 12, 75, 64, 44, 19, 49, 66, 16, 32, 38, 24, 23, 5, 55, 9, 76, 25, 4, 85, 83, 18, 33, 3, 31, 14, 42, 15, 21, 65, 20, 10, 43, 8, 37, 36, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "44", "1 -0.02", "10 0.44", "11 0.36", "12 0.3", "13 0.27", "14 -0.14", "15 0.57", "16 0.72", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.05", "23 0.27", "24 0.27", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.08", "32 -0.15", "33 0.28", "34 0.28", "4 -0.36", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.73", "8 -0.81", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 cation", "1 9 acceptor", "5 1 9 17 20 21 rings", "6 14 18 19 25 26 28 rings", "6 22 27 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 } } }