PC-Compounds ::= { { id { id cid 24819366 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 25, 29, 28, 30, 6, 13, 15, 8, 17, 39, 14, 25, 28, 9, 11, 31, 10, 32, 33, 12, 34, 35, 13, 14, 13, 36, 37, 38, 16, 18, 19, 21, 20, 22, 40, 23, 24, 25, 26, 41, 42, 43, 23, 44, 45, 46, 47, 48, 27, 49, 28, 50, 51, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 31, parity any, 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 }, conformers { { x { { -30622, 10, -4 }, { -227, 10, -2 }, { -65842, 10, -4 }, { 28227, 10, -4 }, { -14087, 10, -4 }, { 24118, 10, -4 }, { -44243, 10, -4 }, { -2886, 10, -4 }, { 235, 10, -4 }, { 7724, 10, -4 }, { 8896, 10, -4 }, { 21166, 10, -4 }, { 1946, 10, -3 }, { 12338, 10, -4 }, { 40466, 10, -4 }, { 42957, 10, -4 }, { -27194, 10, -4 }, { 50304, 10, -4 }, { 55285, 10, -4 }, { -37595, 10, -4 }, { 32458, 10, -4 }, { 62633, 10, -4 }, { 65122, 10, -4 }, { 58216, 10, -4 }, { -35096, 10, -4 }, { -50298, 10, -4 }, { -59978, 10, -4 }, { -56479, 10, -4 }, { -20844, 10, -4 }, { -61743, 10, -4 }, { -5444, 10, -4 }, { 6529, 10, -4 }, { -9002, 10, -4 }, { 1334, 10, -4 }, { 9498, 10, -4 }, { 28545, 10, -4 }, { 24698, 10, -4 }, { 6778, 10, -4 }, { -12208, 10, -4 }, { 48652, 10, -4 }, { 22367, 10, -4 }, { 33083, 10, -4 }, { 33348, 10, -4 }, { 70305, 10, -4 }, { 74781, 10, -4 }, { 52265, 10, -4 }, { 56231, 10, -4 }, { 6876, 10, -3 }, { -52826, 10, -4 }, { -69929, 10, -4 }, { -22232, 10, -4 }, { -27523, 10, -4 }, { -10541, 10, -4 }, { -58896, 10, -4 }, { -53551, 10, -4 }, { -7025, 10, -3 } }, y { { 2864, 10, -3 }, { -10534, 10, -4 }, { -21107, 10, -4 }, { 4203, 10, -4 }, { 13766, 10, -4 }, { 1363, 10, -4 }, { -15759, 10, -4 }, { 2262, 10, -3 }, { 30908, 10, -4 }, { 22738, 10, -4 }, { 14434, 10, -4 }, { 17162, 10, -4 }, { 11993, 10, -4 }, { 7646, 10, -4 }, { -656, 10, -4 }, { -14362, 10, -4 }, { 176, 10, -2 }, { 8428, 10, -4 }, { -18985, 10, -4 }, { 7426, 10, -4 }, { -2419, 10, -3 }, { 3805, 10, -4 }, { -9901, 10, -4 }, { -33608, 10, -4 }, { -6166, 10, -4 }, { 11429, 10, -4 }, { 1854, 10, -4 }, { -11488, 10, -4 }, { -24613, 10, -4 }, { -34646, 10, -4 }, { 29522, 10, -4 }, { 39467, 10, -4 }, { 3499, 10, -3 }, { 14421, 10, -4 }, { 28982, 10, -4 }, { 25266, 10, -4 }, { 9372, 10, -4 }, { 6971, 10, -4 }, { 4654, 10, -4 }, { 19156, 10, -4 }, { -20722, 10, -4 }, { -26046, 10, -4 }, { -33786, 10, -4 }, { 10879, 10, -4 }, { -13329, 10, -4 }, { -3827, 10, -3 }, { -38583, 10, -4 }, { -35457, 10, -4 }, { 21948, 10, -4 }, { 4812, 10, -4 }, { -29337, 10, -4 }, { -29039, 10, -4 }, { -26455, 10, -4 }, { -36762, 10, -4 }, { -37053, 10, -4 }, { -41042, 10, -4 } }, z { { -8305, 10, -4 }, { -6048, 10, -4 }, { 7107, 10, -4 }, { -622, 10, -3 }, { -1738, 10, -4 }, { -1873, 10, -3 }, { 503, 10, -4 }, { -3927, 10, -4 }, { 878, 10, -3 }, { 1956, 10, -3 }, { -7798, 10, -4 }, { 14461, 10, -4 }, { 678, 10, -4 }, { -19643, 10, -4 }, { -1642, 10, -4 }, { -946, 10, -4 }, { -4153, 10, -4 }, { 2266, 10, -4 }, { 366, 10, -3 }, { -1149, 10, -4 }, { -5118, 10, -4 }, { 687, 10, -3 }, { 7567, 10, -4 }, { 4517, 10, -4 }, { -2153, 10, -4 }, { 2841, 10, -4 }, { 5663, 10, -4 }, { 4352, 10, -4 }, { -6862, 10, -4 }, { 5605, 10, -4 }, { -12057, 10, -4 }, { 6004, 10, -4 }, { 13049, 10, -4 }, { 22798, 10, -4 }, { 28391, 10, -4 }, { 14446, 10, -4 }, { 21302, 10, -4 }, { -28883, 10, -4 }, { 2346, 10, -4 }, { 1658, 10, -4 }, { -2646, 10, -4 }, { -15889, 10, -4 }, { 59, 10, -4 }, { 9881, 10, -4 }, { 11184, 10, -4 }, { 12436, 10, -4 }, { -5034, 10, -4 }, { 6864, 10, -4 }, { 3857, 10, -4 }, { 8802, 10, -4 }, { 2921, 10, -4 }, { -14327, 10, -4 }, { -1005, 10, -3 }, { -4757, 10, -4 }, { 12464, 10, -4 }, { 8137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AB6A60000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1005205, 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 { 40681, 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 { "10939801 23 18340487889220394342", "11135609 12 18335134327790982440", "11135609 99 18339077078638005982", "11456790 92 17988658406697170875", "117089 54 18043262434122961691", "11796584 16 18190737535921078036", "11828532 37 17752214039929216355", "11963148 33 18408879646967431682", "12633257 1 17346317149975000013", "13402501 40 18413388730681950487", "1361 4 18334859424467935666", "13782708 43 18410290311172596969", "14251751 18 18408604747009910677", "14394314 77 18411421678773800553", "14420673 8 18410858729315880939", "15927050 60 17554037029188582700", "16110190 28 18343582953610976039", "16728300 4 18337663101493160399", "1813 80 17458064837812175276", "1979834 28 17060069137379682462", "20105231 36 17775287132998552862", "21033648 29 15482119271658567937", "21197605 99 18410294735728208714", "21857420 4 13775297077251171754", "23522609 53 18120127006808217765", "23559900 14 18409718569759568909", "25222932 49 18272365412427102046", "2838139 119 9223224144104009896", "3004659 81 18259991461650232286", "316301 35 18339643459694640619", "3383291 50 18114183077160730763", "3472631 163 10447933862668900857", "4112364 45 14404901453279535699", "439807 62 18335422374489356939", "463206 1 18410014381115385723", "465052 167 18202565073275606908", "5104073 3 18058724694434763240", "54583773 228 18336554825319215334", "56633871 153 18268992167205208463", "5718773 13 18336826498299373587", "7970288 3 18261393407700930691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1711, 10, -2 }, { 378, 10, -2 }, { 126, 10, -2 }, { 357, 10, -2 }, { 149, 10, -2 }, { -12, 10, -2 }, { 1448, 10, -2 }, { 474, 10, -2 }, { 148, 10, -2 }, { 72, 10, -2 }, { -54, 10, -2 }, { -53, 10, -2 }, { 75, 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 { 126136, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3168, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 12, 100, 94, 53, 95, 29, 99, 52, 96, 122, 113, 68, 93, 106, 65, 111, 62, 110, 87, 57, 120, 89, 55, 82, 91, 63, 79, 107, 92, 119, 127, 25, 67, 90, 40, 117, 34, 73, 78, 35, 81, 103, 70, 30, 123, 38, 66, 97, 61, 124, 98, 108, 36, 49, 75, 71, 58, 59, 105, 39, 104, 44, 115, 114, 42, 64, 20, 118, 85, 76, 116, 51, 18, 43, 109, 121, 47, 37, 72, 54, 7, 50, 101, 126, 77, 125, 48, 33, 60, 74, 88, 26, 21, 41, 27, 80, 31, 11, 8, 24, 86, 19, 28, 14, 45, 16, 102, 22, 46, 9, 6, 3, 15, 23, 112, 84, 5, 17, 4, 13, 10, 56, 1, 83, 32, 69, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "11 -0.18", "12 0.18", "13 -0.33", "14 0.14", "15 -0.02", "16 -0.14", "17 0.54", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.09", "21 0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 0.39", "26 -0.15", "27 -0.15", "28 0.39", "29 0.28", "3 -0.36", "30 0.28", "38 0.15", "39 0.37", "4 0.59", "40 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.71", "7 -0.62", "8 0.48" } }, { 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 { 68, 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 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 acceptor", "5 4 6 11 13 14 rings", "6 15 16 18 19 22 23 rings", "6 7 20 25 26 27 28 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }