PC-Compounds ::= { { id { id cid 192826 }, 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, 65, 66 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34 }, aid2 { 20, 21, 17, 23, 21, 22, 23, 30, 25, 32, 18, 54, 19, 55, 24, 58, 26, 59, 27, 60, 28, 61, 29, 62, 31, 63, 32, 64, 33, 65, 34, 66, 18, 20, 35, 19, 36, 21, 37, 31, 38, 39, 24, 25, 40, 26, 41, 29, 42, 33, 43, 27, 44, 28, 45, 30, 46, 32, 47, 34, 48, 49, 50, 51, 52, 53, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 18, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 21, bottom 18, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 17, bottom 31, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 19, bottom 3, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 24, bottom 25, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 4, bottom 26, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 8, top 22, bottom 29, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 22, bottom 33, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 23, bottom 27, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 28, bottom 26, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 27, bottom 30, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 12, top 32, bottom 24, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 34, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 29, bottom 14, below 51, parity counterclockwise, 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, 63, 64, 65, 66 }, conformers { { x { { -7128, 10, -4 }, { 21501, 10, -4 }, { -24402, 10, -4 }, { 43619, 10, -4 }, { -45726, 10, -4 }, { 3881, 10, -4 }, { 41, 10, -3 }, { -46229, 10, -4 }, { 3144, 10, -3 }, { 50853, 10, -4 }, { 52167, 10, -4 }, { -71063, 10, -4 }, { 9221, 10, -4 }, { -62985, 10, -4 }, { -2434, 10, -3 }, { 48109, 10, -4 }, { 14121, 10, -4 }, { 8045, 10, -4 }, { -4038, 10, -4 }, { 3621, 10, -4 }, { -13794, 10, -4 }, { -33969, 10, -4 }, { 34897, 10, -4 }, { -47354, 10, -4 }, { -35174, 10, -4 }, { 40528, 10, -4 }, { 43365, 10, -4 }, { 51638, 10, -4 }, { -58535, 10, -4 }, { 45494, 10, -4 }, { -1646, 10, -4 }, { -58547, 10, -4 }, { -22381, 10, -4 }, { 54402, 10, -4 }, { 20956, 10, -4 }, { 15456, 10, -4 }, { -9373, 10, -4 }, { 8498, 10, -4 }, { -18138, 10, -4 }, { -31184, 10, -4 }, { 35095, 10, -4 }, { -49679, 10, -4 }, { -3727, 10, -3 }, { 49896, 10, -4 }, { 34052, 10, -4 }, { 61928, 10, -4 }, { -57138, 10, -4 }, { 35749, 10, -4 }, { -9033, 10, -4 }, { -6489, 10, -4 }, { -65733, 10, -4 }, { -2007, 10, -3 }, { -13909, 10, -4 }, { 11707, 10, -4 }, { 6295, 10, -4 }, { 64095, 10, -4 }, { 55984, 10, -4 }, { -4423, 10, -3 }, { 30048, 10, -4 }, { 59151, 10, -4 }, { 43125, 10, -4 }, { -7797, 10, -3 }, { 5628, 10, -4 }, { -6691, 10, -3 }, { -16102, 10, -4 }, { 5395, 10, -3 } }, y { { 453, 10, -3 }, { 3462, 10, -4 }, { 1323, 10, -4 }, { 8017, 10, -4 }, { -17388, 10, -4 }, { 33596, 10, -4 }, { -1391, 10, -4 }, { 19383, 10, -4 }, { -6369, 10, -4 }, { -25836, 10, -4 }, { -2731, 10, -3 }, { 5395, 10, -4 }, { 31631, 10, -4 }, { -21406, 10, -4 }, { -34355, 10, -4 }, { 9891, 10, -4 }, { 1547, 10, -3 }, { 20009, 10, -4 }, { 11489, 10, -4 }, { 12542, 10, -4 }, { 993, 10, -3 }, { -448, 10, -4 }, { 6325, 10, -4 }, { 5155, 10, -4 }, { -15303, 10, -4 }, { -4134, 10, -4 }, { -17372, 10, -4 }, { -15044, 10, -4 }, { 1577, 10, -4 }, { -3983, 10, -4 }, { 25063, 10, -4 }, { -13347, 10, -4 }, { -20697, 10, -4 }, { -403, 10, -4 }, { 23141, 10, -4 }, { 19461, 10, -4 }, { 1599, 10, -3 }, { 6352, 10, -4 }, { 19685, 10, -4 }, { 5156, 10, -4 }, { 1584, 10, -3 }, { 1659, 10, -4 }, { -21317, 10, -4 }, { -421, 10, -4 }, { -22706, 10, -4 }, { -12432, 10, -4 }, { 7374, 10, -4 }, { -7131, 10, -4 }, { 2231, 10, -3 }, { 32043, 10, -4 }, { -14979, 10, -4 }, { -1542, 10, -3 }, { -20008, 10, -4 }, { 3892, 10, -3 }, { -77, 10, -4 }, { 3384, 10, -4 }, { -9023, 10, -4 }, { 22783, 10, -4 }, { 2151, 10, -4 }, { -21293, 10, -4 }, { -2953, 10, -3 }, { 3007, 10, -4 }, { 3946, 10, -3 }, { -29454, 10, -4 }, { -3758, 10, -3 }, { 12032, 10, -4 } }, z { { 4767, 10, -4 }, { -3496, 10, -4 }, { -10724, 10, -4 }, { 3722, 10, -4 }, { 12814, 10, -4 }, { -13445, 10, -4 }, { -22588, 10, -4 }, { -5966, 10, -4 }, { -27828, 10, -4 }, { -18788, 10, -4 }, { 987, 10, -3 }, { -956, 10, -4 }, { 23083, 10, -4 }, { -2935, 10, -4 }, { 12865, 10, -4 }, { 30584, 10, -4 }, { -102, 10, -3 }, { -14356, 10, -4 }, { -1831, 10, -3 }, { 9838, 10, -4 }, { -6625, 10, -4 }, { -304, 10, -4 }, { -7471, 10, -4 }, { -5158, 10, -4 }, { 3358, 10, -4 }, { -17106, 10, -4 }, { -10035, 10, -4 }, { 2624, 10, -4 }, { 4612, 10, -4 }, { 11311, 10, -4 }, { 16822, 10, -4 }, { 7965, 10, -4 }, { 9699, 10, -4 }, { 23177, 10, -4 }, { 2845, 10, -4 }, { -22401, 10, -4 }, { -26768, 10, -4 }, { 17483, 10, -4 }, { -4146, 10, -4 }, { 8744, 10, -4 }, { -12929, 10, -4 }, { -15283, 10, -4 }, { -5588, 10, -4 }, { -21459, 10, -4 }, { -7806, 10, -4 }, { -129, 10, -4 }, { 13827, 10, -4 }, { 1528, 10, -3 }, { 24428, 10, -4 }, { 9952, 10, -4 }, { 16083, 10, -4 }, { 19009, 10, -4 }, { 2821, 10, -4 }, { -11222, 10, -4 }, { -30216, 10, -4 }, { 19768, 10, -4 }, { 29728, 10, -4 }, { 2922, 10, -4 }, { -32301, 10, -4 }, { -21036, 10, -4 }, { 12677, 10, -4 }, { 546, 10, -3 }, { 27593, 10, -4 }, { 853, 10, -4 }, { 169, 10, -2 }, { 38057, 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 "0002F13A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 104227, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 152468, 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 { "10622 236 15431698924051811800", "10721379 63 17971213618739587540", "11112241 14 17489010677953342362", "11135609 12 18334010567759093686", "11135609 149 13624902334342096066", "117089 54 17482850978362500294", "11796584 16 18187652439374169427", "12596602 18 15554160458293716799", "13583140 156 17699296778328824617", "13782708 43 18337674217595983219", "14341114 328 12607408784418193779", "14840074 17 16558749052742379656", "15001296 14 17313386798319303331", "15183329 4 17748829622446527543", "17980427 23 14548729642993001089", "1979834 28 17274829042978541214", "19958102 18 17967809466621048295", "20567600 234 15051733097043498371", "20775438 99 15141535791036386280", "21033648 29 17989486299612877269", "23559900 14 18335703901422744389", "2838139 119 10519712158888368259", "3004659 81 17675930884933747854", "3383291 50 18333731355982800459", "394071 54 16845572054284773440", "463206 1 17603303773800311914", "5104073 3 17417536804377950688", "59682541 52 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"2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 24, 27, 43, 63, 70, 47, 53, 86, 56, 30, 32, 60, 54, 18, 76, 73, 92, 90, 55, 61, 94, 14, 88, 65, 82, 41, 46, 89, 78, 52, 9, 23, 29, 66, 85, 25, 20, 83, 91, 39, 71, 84, 50, 26, 45, 68, 13, 72, 31, 44, 67, 75, 64, 40, 35, 51, 42, 79, 7, 10, 21, 19, 36, 22, 87, 77, 58, 57, 5, 62, 15, 74, 3, 28, 69, 11, 93, 38, 12, 59, 6, 48, 2, 81, 8, 33, 17, 49, 34, 16, 37, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.68", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.56", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.28", "31 0.28", "32 0.56", "33 0.28", "34 0.28", "4 -0.56", "5 -0.56", "54 0.4", "55 0.4", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 106, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 17 18 19 20 21 rings", "6 4 23 26 27 28 30 rings", "6 5 22 24 25 29 32 rings" } } }, count { heavy-atom 34, atom-chiral 15, atom-chiral-def 15, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }