PC-Compounds ::= { { id { id cid 44202364 }, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, f, o, o, o, o, o, n, 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, 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, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 28, 28, 29, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 32, 35, 39, 14, 20, 19, 22, 66, 27, 30, 15, 17, 19, 16, 26, 27, 24, 30, 65, 27, 31, 67, 32, 36, 14, 15, 18, 44, 16, 45, 46, 47, 48, 49, 22, 23, 50, 51, 52, 53, 21, 21, 24, 25, 54, 55, 56, 57, 58, 28, 29, 59, 60, 61, 62, 29, 63, 64, 32, 33, 34, 37, 68, 38, 69, 36, 40, 41, 39, 70, 39, 71, 42, 72, 43, 73, 43, 74, 75 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 18, bottom 15, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 23, bottom 22, below 50, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 47991, 10, -4 }, { 28923, 10, -4 }, { -11785, 10, -4 }, { -46603, 10, -4 }, { -69265, 10, -4 }, { 9986, 10, -4 }, { 22741, 10, -4 }, { -4551, 10, -3 }, { -10543, 10, -4 }, { 8875, 10, -4 }, { 2772, 10, -4 }, { 31794, 10, -4 }, { -2901, 10, -3 }, { -21373, 10, -4 }, { -37541, 10, -4 }, { -13586, 10, -4 }, { -58573, 10, -4 }, { -19822, 10, -4 }, { -40587, 10, -4 }, { -1509, 10, -3 }, { -27511, 10, -4 }, { -58688, 10, -4 }, { -6936, 10, -3 }, { -376, 10, -3 }, { -28269, 10, -4 }, { -20425, 10, -4 }, { 155, 10, -3 }, { -4623, 10, -4 }, { -16919, 10, -4 }, { 20945, 10, -4 }, { 9456, 10, -4 }, { 32602, 10, -4 }, { 9688, 10, -4 }, { 158, 10, -2 }, { 54452, 10, -4 }, { 44249, 10, -4 }, { 16268, 10, -4 }, { 2238, 10, -3 }, { 22614, 10, -4 }, { 67602, 10, -4 }, { 47344, 10, -4 }, { 70396, 10, -4 }, { 60413, 10, -4 }, { -35825, 10, -4 }, { -28278, 10, -4 }, { -44218, 10, -4 }, { -31225, 10, -4 }, { -19232, 10, -4 }, { -4149, 10, -4 }, { -60788, 10, -4 }, { -12522, 10, -4 }, { -1434, 10, -3 }, { -25657, 10, -4 }, { -49424, 10, -4 }, { -60098, 10, -4 }, { -68927, 10, -4 }, { -68667, 10, -4 }, { -79298, 10, -4 }, { -37811, 10, -4 }, { -30037, 10, -4 }, { -2198, 10, -3 }, { -16729, 10, -4 }, { 3663, 10, -4 }, { -17726, 10, -4 }, { 9061, 10, -4 }, { -68977, 10, -4 }, { -1935, 10, -4 }, { 4781, 10, -4 }, { 15739, 10, -4 }, { 1645, 10, -3 }, { 27275, 10, -4 }, { 75447, 10, -4 }, { 3962, 10, -3 }, { 80511, 10, -4 }, { 62773, 10, -4 } }, y { { 22215, 10, -4 }, { -61336, 10, -4 }, { 9028, 10, -4 }, { -5339, 10, -4 }, { -1018, 10, -4 }, { -8749, 10, -4 }, { 17667, 10, -4 }, { 13969, 10, -4 }, { -1217, 10, -3 }, { 13424, 10, -4 }, { -30476, 10, -4 }, { 17605, 10, -4 }, { 20039, 10, -4 }, { 6955, 10, -4 }, { 24912, 10, -4 }, { 1725, 10, -4 }, { 11736, 10, -4 }, { 31484, 10, -4 }, { 4774, 10, -4 }, { 9043, 10, -4 }, { 7361, 10, -4 }, { -134, 10, -3 }, { 11751, 10, -4 }, { 11219, 10, -4 }, { 7764, 10, -4 }, { -21738, 10, -4 }, { -16561, 10, -4 }, { 11663, 10, -4 }, { 9924, 10, -4 }, { 16409, 10, -4 }, { -38361, 10, -4 }, { 18481, 10, -4 }, { -52251, 10, -4 }, { -32233, 10, -4 }, { 22788, 10, -4 }, { 20049, 10, -4 }, { -60012, 10, -4 }, { -39994, 10, -4 }, { -53884, 10, -4 }, { 25467, 10, -4 }, { 19998, 10, -4 }, { 25353, 10, -4 }, { 22656, 10, -4 }, { 17838, 10, -4 }, { -1018, 10, -4 }, { 33042, 10, -4 }, { 29144, 10, -4 }, { 3031, 10, -4 }, { 721, 10, -3 }, { 20042, 10, -4 }, { 34012, 10, -4 }, { 28883, 10, -4 }, { 40494, 10, -4 }, { -2664, 10, -4 }, { -1012, 10, -3 }, { 3093, 10, -4 }, { 20758, 10, -4 }, { 11693, 10, -4 }, { 6466, 10, -4 }, { -16768, 10, -4 }, { -29899, 10, -4 }, { -25701, 10, -4 }, { 13182, 10, -4 }, { 10218, 10, -4 }, { 1294, 10, -3 }, { -9427, 10, -4 }, { -35818, 10, -4 }, { -57152, 10, -4 }, { -21525, 10, -4 }, { -70826, 10, -4 }, { -35237, 10, -4 }, { 27581, 10, -4 }, { 17902, 10, -4 }, { 27402, 10, -4 }, { 22611, 10, -4 } }, z { { -16654, 10, -4 }, { -20901, 10, -4 }, { 2726, 10, -4 }, { -13963, 10, -4 }, { 22486, 10, -4 }, { 12893, 10, -4 }, { -31245, 10, -4 }, { -994, 10, -4 }, { 23638, 10, -4 }, { -12741, 10, -4 }, { 17042, 10, -4 }, { 2882, 10, -4 }, { 16376, 10, -4 }, { 13033, 10, -4 }, { 4521, 10, -4 }, { 25142, 10, -4 }, { 5082, 10, -4 }, { 20806, 10, -4 }, { -1031, 10, -3 }, { -10503, 10, -4 }, { -16794, 10, -4 }, { 12971, 10, -4 }, { -5674, 10, -4 }, { -1858, 10, -3 }, { -30869, 10, -4 }, { 28858, 10, -4 }, { 17348, 10, -4 }, { -32489, 10, -4 }, { -38653, 10, -4 }, { -19179, 10, -4 }, { 7349, 10, -4 }, { -10191, 10, -4 }, { 8611, 10, -4 }, { -3457, 10, -4 }, { -678, 10, -4 }, { 848, 10, -3 }, { -928, 10, -4 }, { -12998, 10, -4 }, { -11733, 10, -4 }, { 3453, 10, -4 }, { 22255, 10, -4 }, { 17141, 10, -4 }, { 26438, 10, -4 }, { 24704, 10, -4 }, { 10159, 10, -4 }, { 7616, 10, -4 }, { -3358, 10, -4 }, { 34445, 10, -4 }, { 26204, 10, -4 }, { 11901, 10, -4 }, { 13045, 10, -4 }, { 29912, 10, -4 }, { 22993, 10, -4 }, { 18624, 10, -4 }, { 6596, 10, -4 }, { -12338, 10, -4 }, { -11877, 10, -4 }, { -1056, 10, -4 }, { -35947, 10, -4 }, { 30478, 10, -4 }, { 21747, 10, -4 }, { 38357, 10, -4 }, { -39229, 10, -4 }, { -49478, 10, -4 }, { -2573, 10, -4 }, { 27361, 10, -4 }, { 24284, 10, -4 }, { 16982, 10, -4 }, { -51, 10, -2 }, { 5, 10, -3 }, { -21445, 10, -4 }, { -3749, 10, -4 }, { 29601, 10, -4 }, { 20552, 10, -4 }, { 37044, 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 "02A2797C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1423549, 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 { 66048, 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 { "11170278 61 17916871201629081666", "11524674 6 18261382404015557500", "11607047 141 18125734383713961829", "12422481 6 17749392606617133073", "13726171 33 16988575567486049241", "14674994 50 17974836574208791444", "15219462 58 18125753156398977841", "15781502 13 17192058064995307583", "20587220 17 18268705022634420533", "20775438 99 18186522103668859163", "21716022 299 17844809170742646922", "25019877 29 18335988682838263087", "4017518 198 18336278911607526902", "469060 322 16269405000456122604", "5080951 261 17754990306677917576", "5171179 24 17829609457227712333", "57527358 35 18126567808906256169", "6691757 9 18121470683706231696", "86090 222 18190194399385367630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82724, 10, -2 }, { 1402, 10, -2 }, { 692, 10, -2 }, { 369, 10, -2 }, { 21, 10, -1 }, { 1863, 10, -2 }, { 144, 10, -2 }, { -1601, 10, -2 }, { -617, 10, -2 }, { 915, 10, -2 }, { 85, 10, -2 }, { -66, 10, -2 }, { -113, 10, -2 }, { 251, 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 { 1776838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 46, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 54, 3, 49, 56, 5, 15, 32, 34, 47, 12, 53, 17, 44, 27, 43, 57, 28, 25, 55, 52, 19, 11, 51, 50, 23, 31, 48, 21, 2, 39, 10, 58, 8, 29, 30, 46, 9, 7, 24, 61, 62, 41, 14, 6, 16, 40, 20, 59, 4, 63, 35, 36, 42, 38, 13, 37, 22, 18, 45, 33, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.08", "10 -0.55", "11 -0.55", "12 -0.57", "14 0.28", "15 0.3", "16 0.3", "17 0.3", "19 0.54", "2 -0.19", "20 0.08", "21 0.09", "22 0.28", "24 0.12", "25 -0.15", "26 0.3", "27 0.69", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.71", "31 0.12", "32 0.29", "33 -0.15", "34 -0.15", "35 0.04", "36 0.23", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "5 -0.68", "59 0.15", "6 -0.57", "63 0.15", "64 0.15", "65 0.37", "66 0.4", "67 0.37", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.66", "9 -0.66" } }, { 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 { 11, 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 { "13", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 1 12 32 35 36 rings", "6 20 21 24 25 28 29 rings", "6 31 33 34 37 38 39 rings", "6 35 36 40 41 42 43 rings" } } }, count { heavy-atom 43, 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 4 } } }