PC-Compounds ::= { { id { id cid 67927929 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 12, 24, 6, 8, 9, 7, 14, 17, 23, 24, 55, 7, 10, 30, 31, 32, 11, 13, 12, 16, 33, 34, 35, 18, 22, 15, 36, 25, 37, 38, 21, 24, 26, 39, 40, 41, 42, 21, 43, 20, 28, 29, 44, 23, 45, 46, 47, 27, 48, 49, 50, 51, 52, 53, 27, 54, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 30, parity clockwise, 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 }, conformers { { x { { -19309, 10, -4 }, { 26948, 10, -4 }, { -21284, 10, -4 }, { -17856, 10, -4 }, { 39162, 10, -4 }, { -23178, 10, -4 }, { -13576, 10, -4 }, { -8169, 10, -4 }, { -32577, 10, -4 }, { -21005, 10, -4 }, { -5961, 10, -4 }, { -32787, 10, -4 }, { 3244, 10, -4 }, { -28964, 10, -4 }, { 16179, 10, -4 }, { -43917, 10, -4 }, { -6691, 10, -4 }, { 7073, 10, -4 }, { 65476, 10, -4 }, { 60873, 10, -4 }, { 18093, 10, -4 }, { -43985, 10, -4 }, { 51263, 10, -4 }, { 2764, 10, -3 }, { -33958, 10, -4 }, { -55001, 10, -4 }, { -55048, 10, -4 }, { 74606, 10, -4 }, { 72706, 10, -4 }, { -33431, 10, -4 }, { -4087, 10, -4 }, { -12002, 10, -4 }, { -10768, 10, -4 }, { -27204, 10, -4 }, { -23509, 10, -4 }, { 3015, 10, -4 }, { -37495, 10, -4 }, { -26123, 10, -4 }, { -44749, 10, -4 }, { -9242, 10, -4 }, { -3258, 10, -4 }, { 1866, 10, -4 }, { 8775, 10, -4 }, { 5669, 10, -3 }, { 69638, 10, -4 }, { 56018, 10, -4 }, { 27946, 10, -4 }, { -44204, 10, -4 }, { 55878, 10, -4 }, { 48555, 10, -4 }, { -27063, 10, -4 }, { -35788, 10, -4 }, { -43459, 10, -4 }, { -63585, 10, -4 }, { 39151, 10, -4 }, { -63644, 10, -4 }, { 77499, 10, -4 }, { 69497, 10, -4 }, { 8374, 10, -3 }, { 76823, 10, -4 }, { 65924, 10, -4 }, { 81, 10, -1 } }, y { { -27976, 10, -4 }, { 11639, 10, -4 }, { -2277, 10, -4 }, { 34495, 10, -4 }, { 4243, 10, -4 }, { 11611, 10, -4 }, { 20551, 10, -4 }, { -6234, 10, -4 }, { -10842, 10, -4 }, { 12327, 10, -4 }, { -17843, 10, -4 }, { -22908, 10, -4 }, { 987, 10, -4 }, { 36358, 10, -4 }, { -298, 10, -3 }, { -7917, 10, -4 }, { 43264, 10, -4 }, { -21762, 10, -4 }, { -9889, 10, -4 }, { 3582, 10, -4 }, { -14348, 10, -4 }, { -31402, 10, -4 }, { 11553, 10, -4 }, { 4765, 10, -4 }, { 50705, 10, -4 }, { -16418, 10, -4 }, { -28157, 10, -4 }, { -17635, 10, -4 }, { -7493, 10, -4 }, { 14718, 10, -4 }, { 21835, 10, -4 }, { 17202, 10, -4 }, { 10353, 10, -4 }, { 5299, 10, -4 }, { 22374, 10, -4 }, { 7903, 10, -4 }, { 30058, 10, -4 }, { 33659, 10, -4 }, { 1112, 10, -4 }, { 53835, 10, -4 }, { 41643, 10, -4 }, { 41723, 10, -4 }, { -30702, 10, -4 }, { -16164, 10, -4 }, { 9824, 10, -4 }, { 1629, 10, -4 }, { -18006, 10, -4 }, { -40664, 10, -4 }, { 14399, 10, -4 }, { 20837, 10, -4 }, { 57614, 10, -4 }, { 54211, 10, -4 }, { 51354, 10, -4 }, { -13801, 10, -4 }, { -1023, 10, -4 }, { -3478, 10, -3 }, { -27271, 10, -4 }, { -19615, 10, -4 }, { -12002, 10, -4 }, { -16872, 10, -4 }, { -3615, 10, -4 }, { -435, 10, -4 } }, z { { 15014, 10, -4 }, { -14169, 10, -4 }, { -2369, 10, -4 }, { 1361, 10, -4 }, { 4101, 10, -4 }, { -6755, 10, -4 }, { 119, 10, -3 }, { 1288, 10, -4 }, { -2751, 10, -4 }, { -21851, 10, -4 }, { 8962, 10, -4 }, { 4521, 10, -4 }, { -2835, 10, -4 }, { 10709, 10, -4 }, { 669, 10, -4 }, { -10639, 10, -4 }, { 4925, 10, -4 }, { 12501, 10, -4 }, { -1772, 10, -4 }, { -769, 10, -3 }, { 8373, 10, -4 }, { 405, 10, -3 }, { 1099, 10, -4 }, { -3828, 10, -4 }, { 10512, 10, -4 }, { -1111, 10, -3 }, { -373, 10, -3 }, { -11286, 10, -4 }, { 11511, 10, -4 }, { -459, 10, -3 }, { -3809, 10, -4 }, { 11533, 10, -4 }, { -25069, 10, -4 }, { -27476, 10, -4 }, { -25448, 10, -4 }, { -1113, 10, -3 }, { 8026, 10, -4 }, { 20963, 10, -4 }, { -16593, 10, -4 }, { 3679, 10, -4 }, { 15209, 10, -4 }, { -1765, 10, -4 }, { 18468, 10, -4 }, { 168, 10, -4 }, { -9848, 10, -4 }, { -17341, 10, -4 }, { 11093, 10, -4 }, { 9759, 10, -4 }, { 10599, 10, -4 }, { -4054, 10, -4 }, { 15459, 10, -4 }, { 297, 10, -4 }, { 15936, 10, -4 }, { -17229, 10, -4 }, { 1277, 10, -3 }, { -4037, 10, -4 }, { -6961, 10, -4 }, { -20767, 10, -4 }, { -13476, 10, -4 }, { 15402, 10, -4 }, { 19168, 10, -4 }, { 10338, 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 "040C7F7900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1122789, 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 { 40626, 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 { "10411042 1 18268711778643642355", "11578080 2 15767287542539564217", "12166972 35 17822570620231210764", "12293681 160 18261377971804409027", "12403260 363 18335423491344644044", "12741549 16 17203327840426051203", "12788726 201 18408877434958326787", "12954195 1 18409451362616236066", "13540713 5 18044927983294598938", "13782708 43 17775288283342938494", "14068700 675 18261951946337583660", "14118638 360 18335425708064681684", "14347332 77 18410853261722539542", "14713325 29 18271529693163316645", "14790565 3 17257095866169052506", "14866123 147 18412270510667477769", "14931854 50 18115008793434535735", "14955137 171 18124035886845766511", "15183329 4 17894349974152114846", "15420108 30 17973722468003075328", "15927050 60 18122630439901219922", "16087824 20 18339923711598130641", "16090146 7 17386020480922040666", "19311894 1 18268717100224868416", "19958102 18 17894620483602773286", "21267235 1 17968660544387248667", "21756936 100 18198060283399177904", "21814621 53 17703219595847421202", "23558518 356 18263653878720978259", "23559900 14 18043244850077522804", "23929065 36 18341881987885730672", "25147074 1 18042398045920443890", "283562 15 18335419075801668355", "3004659 81 17822565126962919694", "3298306 158 17257095294928625869", "3610482 184 18044404693781157156", "497634 4 18186799167159230052", "5171179 24 17471859581193458939", "57527585 103 17024057936757600539", "5969126 39 18201432597420179261", "59755656 215 18259980492325707950", "59755656 520 18265055721729216236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1514, 10, -2 }, { 517, 10, -2 }, { 137, 10, -2 }, { 3177, 10, -2 }, { 73, 10, -1 }, { -23, 10, -2 }, { -906, 10, -2 }, { -313, 10, -2 }, { -895, 10, -2 }, { 234, 10, -2 }, { -28, 10, -2 }, { -1, 10, -2 }, { -86, 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 { 1199127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3339, 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 { 3, 47, 9, 52, 20, 46, 32, 11, 48, 30, 44, 38, 19, 45, 54, 22, 25, 50, 23, 37, 49, 6, 34, 24, 36, 51, 10, 40, 26, 31, 14, 27, 28, 33, 7, 29, 35, 5, 42, 8, 4, 53, 12, 2, 41, 16, 17, 18, 21, 39, 13, 15, 43, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.1", "12 0.1", "13 -0.15", "14 0.27", "15 0.09", "16 -0.15", "17 0.27", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.3", "24 0.54", "26 -0.15", "27 -0.15", "3 -0.57", "36 0.15", "39 0.15", "4 -0.81", "43 0.15", "47 0.15", "48 0.15", "5 -0.73", "54 0.15", "55 0.37", "56 0.15", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 94, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 19 28 29 hydrophobe", "6 1 3 8 9 11 12 rings", "6 8 11 13 15 18 21 rings", "6 9 12 16 22 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }