PC-Compounds ::= { { id { id cid 69021880 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 10, 11, 28, 10, 16, 12, 16, 16, 40, 41, 21, 23, 7, 8, 24, 25, 9, 26, 27, 10, 12, 13, 14, 15, 29, 30, 31, 17, 32, 18, 33, 20, 21, 19, 34, 19, 35, 36, 22, 37, 38, 23, 39, 42 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 2238, 10, -4 }, { -16668, 10, -4 }, { -38646, 10, -4 }, { -35532, 10, -4 }, { 46714, 10, -4 }, { -13947, 10, -4 }, { -16428, 10, -4 }, { -19509, 10, -4 }, { -10549, 10, -4 }, { -11732, 10, -4 }, { 11592, 10, -4 }, { -33035, 10, -4 }, { -18056, 10, -4 }, { 2454, 10, -4 }, { 25649, 10, -4 }, { -30008, 10, -4 }, { -12561, 10, -4 }, { 795, 10, -3 }, { 442, 10, -4 }, { 30673, 10, -4 }, { 33998, 10, -4 }, { 4371, 10, -3 }, { 51251, 10, -4 }, { -18752, 10, -4 }, { -3272, 10, -4 }, { -27222, 10, -4 }, { -12394, 10, -4 }, { 5219, 10, -4 }, { 9716, 10, -4 }, { 10552, 10, -4 }, { -40029, 10, -4 }, { -28229, 10, -4 }, { 842, 10, -3 }, { -18411, 10, -4 }, { 18082, 10, -4 }, { 4722, 10, -4 }, { 2452, 10, -3 }, { 30656, 10, -4 }, { 47833, 10, -4 }, { -45502, 10, -4 }, { -2945, 10, -3 }, { 61475, 10, -4 } }, y { { -918, 10, -3 }, { -19392, 10, -4 }, { -16033, 10, -4 }, { -29366, 10, -4 }, { -15521, 10, -4 }, { 3179, 10, -4 }, { 18193, 10, -4 }, { -563, 10, -3 }, { 23327, 10, -4 }, { -11521, 10, -4 }, { -17672, 10, -4 }, { -8264, 10, -4 }, { 23081, 10, -4 }, { 28376, 10, -4 }, { -12876, 10, -4 }, { -21199, 10, -4 }, { 27883, 10, -4 }, { 33178, 10, -4 }, { 32932, 10, -4 }, { -1824, 10, -4 }, { -19319, 10, -4 }, { 2386, 10, -4 }, { -4739, 10, -4 }, { 355, 10, -4 }, { 1341, 10, -4 }, { 20225, 10, -4 }, { 23869, 10, -4 }, { 101, 10, -4 }, { -17871, 10, -4 }, { -28002, 10, -4 }, { -4116, 10, -4 }, { 19265, 10, -4 }, { 28585, 10, -4 }, { 27703, 10, -4 }, { 37086, 10, -4 }, { 36664, 10, -4 }, { 3576, 10, -4 }, { -27989, 10, -4 }, { 10978, 10, -4 }, { -31012, 10, -4 }, { -33465, 10, -4 }, { -186, 10, -3 } }, z { { 1816, 10, -4 }, { -8218, 10, -4 }, { 1078, 10, -4 }, { -17978, 10, -4 }, { 9092, 10, -4 }, { 22246, 10, -4 }, { 19789, 10, -4 }, { 11325, 10, -4 }, { 708, 10, -3 }, { 1567, 10, -4 }, { -4816, 10, -4 }, { 10576, 10, -4 }, { -4673, 10, -4 }, { 6946, 10, -4 }, { -2471, 10, -4 }, { -7869, 10, -4 }, { -1656, 10, -3 }, { -4942, 10, -4 }, { -16695, 10, -4 }, { -925, 10, -3 }, { 6515, 10, -4 }, { -687, 10, -3 }, { 2314, 10, -4 }, { 31711, 10, -4 }, { 23902, 10, -4 }, { 19873, 10, -4 }, { 28277, 10, -4 }, { 4596, 10, -4 }, { -15627, 10, -4 }, { -1265, 10, -4 }, { 17765, 10, -4 }, { -473, 10, -3 }, { 16027, 10, -4 }, { -25709, 10, -4 }, { -5052, 10, -4 }, { -25952, 10, -4 }, { -16395, 10, -4 }, { 1213, 10, -3 }, { -12035, 10, -4 }, { -18142, 10, -4 }, { -24931, 10, -4 }, { 453, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041D30B800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731784, 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 { 35522, 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 16832391950308730964", "10670039 82 18262536840307263276", "10871710 139 18263945313779576524", "11045515 52 18334570278463025191", "11578080 2 18058712706590488785", "12156800 1 17173721226237399444", "12173636 292 17485658052272799265", "12403814 3 18339371764136982339", "12422481 6 17831897605930048377", "13004483 165 18409444752571604507", "133893 2 17975988879289745939", "14114207 22 17688286299122391412", "14142880 1 18198351654244010265", "14251757 17 17971163015339349885", "14910302 57 17702963430659448510", "17357779 13 18340753923067190853", "1813 80 18340217378842022895", "18769570 83 18187926119702493497", "21304303 282 16807267138936006269", "23352939 185 18411978100634874775", "23419403 2 17701226292001742937", "23557571 272 18201731613101472406", "238 59 16966037524351502317", "445580 44 18335127679619133832", "469060 322 18408047312131997514", "7164475 11 18336541613118701510", "7471813 234 18199460146326590350", "81228 2 18267602237771721963", "9925002 15 17128444630064048686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44842, 10, -2 }, { 75, 10, -1 }, { 432, 10, -2 }, { 172, 10, -2 }, { 967, 10, -2 }, { 293, 10, -2 }, { 24, 10, -2 }, { -586, 10, -2 }, { 22, 10, -2 }, { -264, 10, -2 }, { -184, 10, -2 }, { -127, 10, -2 }, { 45, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 963498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 140, 122, 57, 16, 112, 97, 33, 82, 55, 45, 51, 117, 96, 18, 71, 91, 2, 23, 130, 126, 34, 42, 113, 105, 128, 103, 85, 87, 19, 24, 39, 83, 89, 73, 1, 133, 98, 129, 118, 84, 38, 95, 114, 111, 107, 132, 67, 14, 64, 41, 29, 106, 76, 135, 121, 94, 124, 50, 49, 77, 136, 104, 44, 47, 20, 12, 119, 80, 101, 48, 86, 26, 68, 28, 46, 54, 134, 88, 22, 7, 93, 11, 123, 72, 6, 13, 102, 81, 30, 32, 116, 137, 17, 125, 21, 139, 27, 58, 70, 52, 120, 115, 109, 127, 110, 15, 66, 8, 37, 59, 99, 4, 31, 25, 9, 36, 63, 40, 53, 62, 108, 35, 3, 138, 100, 10, 78, 79, 60, 92, 74, 131, 90, 69, 65, 75, 43, 61, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.87", "10 0.41", "11 0.51", "12 0.16", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.72", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.16", "22 -0.15", "23 0.16", "28 0.4", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.4", "41 0.4", "42 0.15", "5 -0.62", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 6, 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 { "7", "1 1 donor", "1 4 donor", "1 5 acceptor", "4 2 3 4 16 cation", "6 2 3 8 10 12 16 rings", "6 5 15 20 21 22 23 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 23, 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 6 } } }