PC-Compounds ::= { { id { id cid 54654966 }, 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, 67 }, element { cl, s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 37, 8, 9, 12, 31, 14, 17, 18, 23, 20, 24, 30, 34, 13, 20, 21, 24, 29, 54, 27, 58, 14, 15, 38, 18, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 46, 24, 47, 48, 22, 49, 50, 51, 23, 25, 26, 27, 52, 28, 53, 28, 55, 30, 56, 57, 59, 60, 32, 33, 35, 61, 36, 62, 63, 64, 65, 37, 66, 37, 67 }, order { single, double, double, single, single, single, single, single, single, double, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 15, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 18, bottom 13, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 16, below 44, 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, 67 }, conformers { { x { { 6949, 10, -3 }, { 32295, 10, -4 }, { -2428, 10, -3 }, { -6619, 10, -4 }, { 14572, 10, -4 }, { -51306, 10, -4 }, { -35029, 10, -4 }, { 38579, 10, -4 }, { 29367, 10, -4 }, { -7507, 10, -4 }, { -51011, 10, -4 }, { 18136, 10, -4 }, { -21802, 10, -4 }, { -26516, 10, -4 }, { -26638, 10, -4 }, { -24142, 10, -4 }, { -2941, 10, -3 }, { -2088, 10, -3 }, { -44631, 10, -4 }, { 3946, 10, -4 }, { -5461, 10, -4 }, { 4257, 10, -4 }, { -451, 10, -4 }, { -49312, 10, -4 }, { 10618, 10, -4 }, { 1156, 10, -4 }, { 12019, 10, -4 }, { 7335, 10, -4 }, { -55435, 10, -4 }, { -43727, 10, -4 }, { 42778, 10, -4 }, { 42432, 10, -4 }, { 51387, 10, -4 }, { -23847, 10, -4 }, { 50692, 10, -4 }, { 59648, 10, -4 }, { 59299, 10, -4 }, { -27185, 10, -4 }, { -37368, 10, -4 }, { -37435, 10, -4 }, { -22008, 10, -4 }, { -28593, 10, -4 }, { -13336, 10, -4 }, { -25322, 10, -4 }, { -24953, 10, -4 }, { -24115, 10, -4 }, { -48438, 10, -4 }, { -49548, 10, -4 }, { -11347, 10, -4 }, { 5047, 10, -4 }, { -863, 10, -3 }, { 14464, 10, -4 }, { -246, 10, -3 }, { -48904, 10, -4 }, { 8096, 10, -4 }, { -62287, 10, -4 }, { -60915, 10, -4 }, { 17874, 10, -4 }, { -38199, 10, -4 }, { -47435, 10, -4 }, { 35873, 10, -4 }, { 51764, 10, -4 }, { -17742, 10, -4 }, { -17783, 10, -4 }, { -2713, 10, -3 }, { 50322, 10, -4 }, { 66292, 10, -4 } }, y { { -18765, 10, -4 }, { 26942, 10, -4 }, { -5505, 10, -4 }, { -14984, 10, -4 }, { -31739, 10, -4 }, { 17216, 10, -4 }, { 27248, 10, -4 }, { 32132, 10, -4 }, { 35883, 10, -4 }, { -34308, 10, -4 }, { 11554, 10, -4 }, { 18183, 10, -4 }, { -30181, 10, -4 }, { -16907, 10, -4 }, { -31341, 10, -4 }, { -18633, 10, -4 }, { -6263, 10, -4 }, { -14041, 10, -4 }, { -5092, 10, -4 }, { -26802, 10, -4 }, { -4871, 10, -3 }, { -12269, 10, -4 }, { -6837, 10, -4 }, { 9093, 10, -4 }, { -3985, 10, -4 }, { 6753, 10, -4 }, { 965, 10, -3 }, { 14997, 10, -4 }, { 24281, 10, -4 }, { 33488, 10, -4 }, { 14061, 10, -4 }, { 10618, 10, -4 }, { 7353, 10, -4 }, { 35483, 10, -4 }, { 467, 10, -4 }, { -2798, 10, -4 }, { -624, 10, -3 }, { -3791, 10, -3 }, { -17617, 10, -4 }, { -33322, 10, -4 }, { -39857, 10, -4 }, { -19504, 10, -4 }, { -17561, 10, -4 }, { 2476, 10, -4 }, { -21429, 10, -4 }, { -4162, 10, -4 }, { -785, 10, -3 }, { -11803, 10, -4 }, { -52238, 10, -4 }, { -51071, 10, -4 }, { -53865, 10, -4 }, { -8106, 10, -4 }, { 10948, 10, -4 }, { 4224, 10, -4 }, { 25605, 10, -4 }, { 28968, 10, -4 }, { 22094, 10, -4 }, { 14658, 10, -4 }, { 35606, 10, -4 }, { 42933, 10, -4 }, { 15741, 10, -4 }, { 9818, 10, -4 }, { 30395, 10, -4 }, { 37121, 10, -4 }, { 4507, 10, -3 }, { -2102, 10, -4 }, { -7953, 10, -4 } }, z { { -11141, 10, -4 }, { 10587, 10, -4 }, { 1176, 10, -4 }, { -2239, 10, -3 }, { 4942, 10, -4 }, { 21206, 10, -4 }, { -18818, 10, -4 }, { 22592, 10, -4 }, { -45, 10, -3 }, { -204, 10, -3 }, { -1331, 10, -4 }, { 15009, 10, -4 }, { -874, 10, -4 }, { -7185, 10, -4 }, { 13685, 10, -4 }, { 21665, 10, -4 }, { 14456, 10, -4 }, { -21229, 10, -4 }, { 14647, 10, -4 }, { 1075, 10, -4 }, { -3697, 10, -4 }, { -1322, 10, -4 }, { -13308, 10, -4 }, { 12215, 10, -4 }, { 7978, 10, -4 }, { -16075, 10, -4 }, { 5327, 10, -4 }, { -6685, 10, -4 }, { -6546, 10, -4 }, { -9461, 10, -4 }, { 4463, 10, -4 }, { -905, 10, -3 }, { 13151, 10, -4 }, { -21835, 10, -4 }, { -13875, 10, -4 }, { 8326, 10, -4 }, { -5187, 10, -4 }, { -6548, 10, -4 }, { -8587, 10, -4 }, { 13615, 10, -4 }, { 18793, 10, -4 }, { 31642, 10, -4 }, { 23152, 10, -4 }, { 19686, 10, -4 }, { -28227, 10, -4 }, { -24758, 10, -4 }, { 24566, 10, -4 }, { 7543, 10, -4 }, { -12217, 10, -4 }, { -5608, 10, -4 }, { 5409, 10, -4 }, { 1728, 10, -3 }, { -25414, 10, -4 }, { -8039, 10, -4 }, { -8855, 10, -4 }, { 59, 10, -3 }, { -15771, 10, -4 }, { 24667, 10, -4 }, { -231, 10, -4 }, { -13602, 10, -4 }, { -16025, 10, -4 }, { 23723, 10, -4 }, { -29336, 10, -4 }, { -12877, 10, -4 }, { -25968, 10, -4 }, { -2443, 10, -3 }, { 15213, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341F7F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1116046, 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 { 60921, 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 { "10928967 22 16154256360219481392", "12128747 34 18187652340859025187", "12422481 6 18341061782291634412", "12597179 24 18116708517866831285", "13583140 156 17056124279022969842", "14790565 3 18408884031685188894", "14856354 85 17530978998294246787", "16112460 7 18052545361476927633", "17349148 13 13181922361958919298", "19311894 1 18060414746558483957", "21033648 29 18412535535381569409", "22889206 1 17606113979561000723", "23559900 14 17773619263657370606", "2838139 119 17560805394475950977", "3117164 225 18342182219200432690", "3298306 158 18338794520426852328", "460360 51 18269274741344887072", "508706 21 18337102453535778942", "5265222 85 18261407671561108212", "550186 7 17822570508731255169", "6371380 46 18341896277668925386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71113, 10, -2 }, { 1328, 10, -2 }, { 514, 10, -2 }, { 211, 10, -2 }, { 1117, 10, -2 }, { 133, 10, -2 }, { 1, 10, -2 }, { -614, 10, -2 }, { -14, 10, -1 }, { -31, 10, -1 }, { 57, 10, -2 }, { -96, 10, -2 }, { -73, 10, -2 }, { 294, 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 { 1487456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 29, 53, 82, 90, 8, 80, 139, 107, 140, 138, 33, 111, 117, 89, 66, 13, 56, 100, 57, 144, 110, 94, 28, 141, 102, 72, 93, 103, 61, 79, 49, 142, 86, 70, 120, 20, 115, 129, 24, 83, 81, 43, 97, 143, 109, 73, 136, 68, 3, 112, 42, 132, 137, 88, 114, 62, 77, 108, 4, 121, 76, 123, 21, 69, 11, 131, 50, 23, 63, 48, 145, 37, 39, 67, 75, 64, 106, 130, 116, 60, 59, 47, 9, 74, 127, 135, 55, 34, 105, 18, 125, 95, 40, 45, 124, 10, 78, 104, 22, 84, 85, 31, 15, 128, 133, 99, 51, 14, 126, 119, 38, 98, 7, 92, 35, 122, 30, 46, 6, 41, 12, 26, 19, 52, 91, 87, 101, 36, 44, 65, 5, 58, 134, 54, 2, 25, 32, 71, 96, 17, 118, 27, 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 { "44", "1 -0.18", "10 -0.66", "11 -0.73", "12 -0.76", "13 0.3", "14 0.28", "17 0.28", "18 0.28", "19 0.06", "2 1.45", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.57", "25 -0.15", "26 -0.15", "27 0.2", "28 -0.15", "29 0.3", "3 -0.56", "30 0.28", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "36 -0.15", "37 0.18", "4 -0.36", "5 -0.57", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "58 0.42", "6 -0.57", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.56", "8 -0.65", "9 -0.65" } }, { 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 { 104, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 22 23 25 26 27 28 rings", "6 3 13 14 15 16 17 rings", "6 31 32 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }