PC-Compounds ::= { { id { id cid 41736 }, 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 }, element { br, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 18, 25, 18, 51, 17, 7, 8, 11, 36, 7, 9, 12, 37, 38, 39, 10, 40, 41, 10, 13, 14, 15, 16, 17, 18, 19, 42, 20, 43, 22, 44, 23, 45, 21, 20, 46, 47, 25, 26, 24, 48, 24, 49, 27, 28, 29, 50, 31, 32, 30, 52, 30, 53, 54, 33, 55, 34, 56, 35, 57, 35, 58 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 8, bottom 11, below 36, parity any, type tetrahedral }, tetrahedral { center 6, above 7, top 9, bottom 12, below 37, 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, 57, 58 }, conformers { { x { { 100527, 10, -4 }, { -38727, 10, -4 }, { -28902, 10, -4 }, { -30696, 10, -4 }, { -321, 10, -4 }, { -22584, 10, -4 }, { -7426, 10, -4 }, { -2182, 10, -4 }, { -25858, 10, -4 }, { -16396, 10, -4 }, { 14359, 10, -4 }, { -29291, 10, -4 }, { -38779, 10, -4 }, { -20008, 10, -4 }, { 19145, 10, -4 }, { 22985, 10, -4 }, { -33116, 10, -4 }, { -32255, 10, -4 }, { -4225, 10, -3 }, { -32864, 10, -4 }, { -39939, 10, -4 }, { 3263, 10, -3 }, { 3647, 10, -3 }, { 41292, 10, -4 }, { -42403, 10, -4 }, { -43907, 10, -4 }, { 55284, 10, -4 }, { -48877, 10, -4 }, { -50377, 10, -4 }, { -5286, 10, -3 }, { 61566, 10, -4 }, { 62484, 10, -4 }, { 75051, 10, -4 }, { 75971, 10, -4 }, { 82254, 10, -4 }, { -5051, 10, -4 }, { -26415, 10, -4 }, { -3391, 10, -4 }, { -535, 10, -3 }, { 1078, 10, -4 }, { 4096, 10, -4 }, { -46246, 10, -4 }, { -12748, 10, -4 }, { 12508, 10, -4 }, { 19453, 10, -4 }, { -52269, 10, -4 }, { -35528, 10, -4 }, { 35864, 10, -4 }, { 42893, 10, -4 }, { -42062, 10, -4 }, { -32065, 10, -4 }, { -50845, 10, -4 }, { -53486, 10, -4 }, { -57897, 10, -4 }, { 56449, 10, -4 }, { 57941, 10, -4 }, { 7982, 10, -3 }, { 81428, 10, -4 } }, y { { 15436, 10, -4 }, { 11816, 10, -4 }, { -9173, 10, -4 }, { 13455, 10, -4 }, { -11199, 10, -4 }, { -1009, 10, -3 }, { -7623, 10, -4 }, { -26168, 10, -4 }, { -23643, 10, -4 }, { -30949, 10, -4 }, { -7321, 10, -4 }, { 1055, 10, -4 }, { -28929, 10, -4 }, { -4339, 10, -3 }, { 1933, 10, -4 }, { -13032, 10, -4 }, { 12861, 10, -4 }, { 126, 10, -3 }, { -41254, 10, -4 }, { -48483, 10, -4 }, { 23898, 10, -4 }, { 5497, 10, -4 }, { -9468, 10, -4 }, { -204, 10, -4 }, { 22775, 10, -4 }, { 35343, 10, -4 }, { 3485, 10, -4 }, { 33103, 10, -4 }, { 45664, 10, -4 }, { 44549, 10, -4 }, { 7255, 10, -4 }, { 3276, 10, -4 }, { 10819, 10, -4 }, { 6838, 10, -4 }, { 10609, 10, -4 }, { -554, 10, -3 }, { -10387, 10, -4 }, { -13772, 10, -4 }, { 2798, 10, -4 }, { -28139, 10, -4 }, { -32318, 10, -4 }, { -23416, 10, -4 }, { -49212, 10, -4 }, { 6513, 10, -4 }, { -20283, 10, -4 }, { -45204, 10, -4 }, { -58104, 10, -4 }, { 12978, 10, -4 }, { -1439, 10, -3 }, { 36393, 10, -4 }, { -6512, 10, -4 }, { 32309, 10, -4 }, { 54582, 10, -4 }, { 52596, 10, -4 }, { 7273, 10, -4 }, { 707, 10, -4 }, { 1367, 10, -3 }, { 6688, 10, -4 } }, z { { 244, 10, -4 }, { 15613, 10, -4 }, { 17798, 10, -4 }, { -2416, 10, -3 }, { 83, 10, -3 }, { -11381, 10, -4 }, { -12339, 10, -4 }, { 3828, 10, -4 }, { -5391, 10, -4 }, { 2055, 10, -4 }, { 746, 10, -4 }, { -3852, 10, -4 }, { -7093, 10, -4 }, { 7481, 10, -4 }, { 9993, 10, -4 }, { -8582, 10, -4 }, { -12167, 10, -4 }, { 933, 10, -3 }, { -157, 10, -3 }, { 5715, 10, -4 }, { -5308, 10, -4 }, { 9909, 10, -4 }, { -8664, 10, -4 }, { 581, 10, -4 }, { 8311, 10, -4 }, { -12284, 10, -4 }, { 498, 10, -4 }, { 15108, 10, -4 }, { -5481, 10, -4 }, { 8199, 10, -4 }, { 12366, 10, -4 }, { -11446, 10, -4 }, { 1229, 10, -3 }, { -11523, 10, -4 }, { 346, 10, -4 }, { 8936, 10, -4 }, { -21677, 10, -4 }, { -20505, 10, -4 }, { -15107, 10, -4 }, { 14127, 10, -4 }, { -274, 10, -3 }, { -12764, 10, -4 }, { 13109, 10, -4 }, { 17275, 10, -4 }, { -15858, 10, -4 }, { -2971, 10, -4 }, { 999, 10, -3 }, { 17094, 10, -4 }, { -15914, 10, -4 }, { -22937, 10, -4 }, { 26606, 10, -4 }, { 25766, 10, -4 }, { -10845, 10, -4 }, { 13475, 10, -4 }, { 21951, 10, -4 }, { -20976, 10, -4 }, { 21633, 10, -4 }, { -20923, 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 "0000A30800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117893, 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 { 50797, 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 { "10190206 1 18412252940425248727", "10319688 45 17980758551846900262", "10369192 42 18338806594250477657", "10411042 1 17977102693518346623", "105312 117 18412265008381315566", "10675989 125 17838622154113990360", "10930396 42 18339084895251410923", "11007060 377 18341335509400621923", "11062273 23 18262230136282134219", "11101153 10 18046912859681024396", "11135609 201 18339923706564211217", "11434127 23 18343295994098458406", "11475781 23 18201722822068432044", "12082328 90 18339641248514600654", "12107183 9 18045485444765333602", "12788726 201 18338779196865125299", "13540713 4 18130243579114722158", "14068700 675 18044934821072613607", "14118638 360 18336539499968742750", "14150022 121 18338519754199821935", "14395042 24 18188504570572460531", "14512766 119 18341619200791967268", "14747282 140 18188205399487810893", "14856354 85 18115309011706613198", "15021287 119 16732984250002342644", "15131766 46 17910667671575560689", "15183329 4 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"openeye.com", release "2012.11.26" }, value fvec { { 70862, 10, -2 }, { 2144, 10, -2 }, { 59, 10, -1 }, { 149, 10, -2 }, { 6449, 10, -2 }, { 96, 10, -2 }, { 1, 10, -1 }, { -189, 10, -1 }, { -78, 10, -2 }, { -1771, 10, -2 }, { -75, 10, -2 }, { -71, 10, -2 }, { -61, 10, -2 }, { 36, 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 { 1582082, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3836, 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 { 3, 22, 18, 36, 37, 30, 21, 4, 19, 27, 38, 39, 34, 40, 12, 25, 9, 32, 42, 26, 15, 23, 10, 6, 8, 31, 35, 43, 2, 20, 41, 28, 7, 24, 17, 1, 33, 29, 13, 11, 44, 14, 5, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.11", "10 -0.14", "11 -0.14", "12 -0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.47", "18 0.15", "19 -0.15", "2 -0.16", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "25 0.08", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.11", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.45", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.28", "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 { 38, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 11 15 16 22 23 24 rings", "6 2 12 17 18 21 25 rings", "6 21 25 26 28 29 30 rings", "6 27 31 32 33 34 35 rings", "6 5 6 7 8 9 10 rings", "6 9 10 13 14 19 20 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }