PC-Compounds ::= { { id { id cid 60189867 }, 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 { f, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37 }, aid2 { 35, 19, 54, 20, 25, 34, 10, 11, 20, 12, 14, 17, 15, 18, 45, 20, 28, 52, 10, 11, 12, 13, 38, 39, 40, 41, 42, 43, 15, 16, 15, 19, 44, 18, 21, 23, 46, 47, 22, 48, 49, 24, 50, 25, 51, 26, 27, 25, 53, 29, 55, 30, 56, 32, 33, 31, 57, 31, 58, 59, 35, 60, 36, 61, 62, 63, 64, 37, 37, 65, 66 }, order { single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 19, below 44, parity clockwise, 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 { { 73624, 10, -4 }, { -52279, 10, -4 }, { 27143, 10, -4 }, { 3939, 10, -4 }, { 11504, 10, -4 }, { -32058, 10, -4 }, { -28049, 10, -4 }, { 33677, 10, -4 }, { -7902, 10, -4 }, { 5376, 10, -4 }, { -819, 10, -4 }, { -19227, 10, -4 }, { -12826, 10, -4 }, { -37273, 10, -4 }, { -26311, 10, -4 }, { -594, 10, -3 }, { -41825, 10, -4 }, { -15801, 10, -4 }, { -43184, 10, -4 }, { 24501, 10, -4 }, { 7511, 10, -4 }, { -12795, 10, -4 }, { -39553, 10, -4 }, { 10632, 10, -4 }, { 62, 10, -3 }, { -3119, 10, -3 }, { -45814, 10, -4 }, { 47708, 10, -4 }, { -29087, 10, -4 }, { -43713, 10, -4 }, { -35349, 10, -4 }, { 5387, 10, -3 }, { 55376, 10, -4 }, { -6757, 10, -4 }, { 67699, 10, -4 }, { 69204, 10, -4 }, { 75367, 10, -4 }, { 5671, 10, -4 }, { 9597, 10, -4 }, { -527, 10, -4 }, { -3655, 10, -4 }, { -16016, 10, -4 }, { -2033, 10, -3 }, { -45092, 10, -4 }, { -3695, 10, -3 }, { -41935, 10, -4 }, { -51993, 10, -4 }, { -48909, 10, -4 }, { -35482, 10, -4 }, { 15514, 10, -4 }, { -21024, 10, -4 }, { 29987, 10, -4 }, { 21029, 10, -4 }, { -55872, 10, -4 }, { -26443, 10, -4 }, { -52335, 10, -4 }, { -22626, 10, -4 }, { -48585, 10, -4 }, { -33724, 10, -4 }, { 48643, 10, -4 }, { 50699, 10, -4 }, { -2323, 10, -4 }, { -13595, 10, -4 }, { -11965, 10, -4 }, { 75176, 10, -4 }, { 86134, 10, -4 } }, y { { 20406, 10, -4 }, { -18774, 10, -4 }, { 14155, 10, -4 }, { -63382, 10, -4 }, { 7907, 10, -4 }, { 8678, 10, -4 }, { -28099, 10, -4 }, { 8687, 10, -4 }, { 2292, 10, -4 }, { 3623, 10, -4 }, { 8508, 10, -4 }, { 11022, 10, -4 }, { -12279, 10, -4 }, { -512, 10, -3 }, { -14866, 10, -4 }, { -24153, 10, -4 }, { 1901, 10, -3 }, { -3401, 10, -3 }, { -804, 10, -3 }, { 1056, 10, -3 }, { -27769, 10, -4 }, { -47256, 10, -4 }, { 31611, 10, -4 }, { -40983, 10, -4 }, { -50568, 10, -4 }, { 41588, 10, -4 }, { 33307, 10, -4 }, { 10471, 10, -4 }, { 53263, 10, -4 }, { 4498, 10, -3 }, { 54958, 10, -4 }, { 14636, 10, -4 }, { 8081, 10, -4 }, { -72738, 10, -4 }, { 16412, 10, -4 }, { 9858, 10, -4 }, { 14022, 10, -4 }, { 11435, 10, -4 }, { -5584, 10, -4 }, { 2443, 10, -4 }, { 18763, 10, -4 }, { 21438, 10, -4 }, { 885, 10, -3 }, { -664, 10, -3 }, { -32873, 10, -4 }, { 21311, 10, -4 }, { 15557, 10, -4 }, { 387, 10, -4 }, { -10683, 10, -4 }, { -20494, 10, -4 }, { -54236, 10, -4 }, { 5681, 10, -4 }, { -43712, 10, -4 }, { -20573, 10, -4 }, { 40591, 10, -4 }, { 25603, 10, -4 }, { 6106, 10, -3 }, { 463, 10, -2 }, { 64052, 10, -4 }, { 16694, 10, -4 }, { 4834, 10, -4 }, { -82396, 10, -4 }, { -70054, 10, -4 }, { -74128, 10, -4 }, { 7999, 10, -4 }, { 15405, 10, -4 } }, z { { -16909, 10, -4 }, { 18756, 10, -4 }, { -14771, 10, -4 }, { -1092, 10, -3 }, { 556, 10, -4 }, { 4248, 10, -4 }, { 155, 10, -4 }, { 7018, 10, -4 }, { 521, 10, -3 }, { 12985, 10, -4 }, { -7085, 10, -4 }, { 11219, 10, -4 }, { 2681, 10, -4 }, { 6141, 10, -4 }, { 3091, 10, -4 }, { -77, 10, -3 }, { 755, 10, -3 }, { -2226, 10, -4 }, { 20019, 10, -4 }, { -3299, 10, -4 }, { -2962, 10, -4 }, { -5623, 10, -4 }, { -371, 10, -4 }, { -6368, 10, -4 }, { -7654, 10, -4 }, { 4637, 10, -4 }, { -12719, 10, -4 }, { 6616, 10, -4 }, { -2704, 10, -4 }, { -2006, 10, -3 }, { -15052, 10, -4 }, { -5185, 10, -4 }, { 18021, 10, -4 }, { -1209, 10, -3 }, { -5581, 10, -4 }, { 17624, 10, -4 }, { 5824, 10, -4 }, { 20651, 10, -4 }, { 17093, 10, -4 }, { -16185, 10, -4 }, { -9645, 10, -4 }, { 10545, 10, -4 }, { 21931, 10, -4 }, { -1436, 10, -4 }, { -265, 10, -4 }, { 18291, 10, -4 }, { 5211, 10, -4 }, { 23973, 10, -4 }, { 27352, 10, -4 }, { -2056, 10, -4 }, { -6527, 10, -4 }, { 15996, 10, -4 }, { -8008, 10, -4 }, { 2761, 10, -3 }, { 14358, 10, -4 }, { -16748, 10, -4 }, { 1223, 10, -4 }, { -29677, 10, -4 }, { -20762, 10, -4 }, { -14414, 10, -4 }, { 27281, 10, -4 }, { -14728, 10, -4 }, { -20216, 10, -4 }, { -2555, 10, -4 }, { 26503, 10, -4 }, { 5512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966CAB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109274, 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 { 7123, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 18341056198675777178", "10319688 45 18194679504059926528", "10675989 125 17834956369515493424", "10864689 126 18196944262946063478", "10940486 97 18263364853624927932", "11049842 53 18045809830522434748", "11377469 6 17459461329169738292", "11763715 3 17685506742095502372", "12422481 6 17896316918279842560", "12988421 55 18272100348626236505", "13540713 4 17901118425940826257", "13757389 114 18337964509876594524", "14202776 33 18186522137379465212", "15064981 113 18411131416599795508", "15230672 131 18410858721311930942", "15324884 4 17392506311230986817", "15326921 28 18339343189904899416", "15400415 2 18341049615103316256", "15439362 3 17833828274959672133", "19246450 95 18265311951562797232", "20771845 165 18191028893528165124", "21987440 362 18191025604183869406", "23522609 53 17168444675106740284", "23559900 14 17547286706013216635", "24771750 20 18196093244217264911", "255183 313 18128273357435700667", "3383291 50 17984709079956270450", "4015057 19 16128083564115645512", "4017518 198 18267582417262425390", "4409770 3 18336820970639546921", "44802255 64 18410580591270374316", "5080951 261 17559942376558671438", "5171179 24 17183616594595876797", "5265222 85 18268720583358540232", "6700243 42 17550710958921398012", "9981440 41 18337389323577587009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71664, 10, -2 }, { 1436, 10, -2 }, { 988, 10, -2 }, { 16, 10, -1 }, { 2935, 10, -2 }, { 1447, 10, -2 }, { -15, 10, -2 }, { -2255, 10, -2 }, { -181, 10, -2 }, { -865, 10, -2 }, { 629, 10, -2 }, { -24, 10, -2 }, { -59, 10, -2 }, { 3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 158163, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 66, 107, 21, 41, 75, 95, 81, 100, 67, 34, 78, 92, 62, 110, 89, 102, 20, 103, 57, 38, 72, 15, 112, 25, 32, 50, 98, 111, 58, 6, 93, 73, 86, 19, 29, 109, 54, 94, 97, 90, 26, 52, 68, 76, 115, 48, 33, 22, 96, 53, 31, 17, 108, 16, 116, 30, 23, 63, 61, 84, 7, 4, 18, 60, 27, 77, 44, 71, 114, 51, 69, 3, 87, 13, 105, 101, 56, 74, 70, 83, 39, 79, 59, 91, 14, 64, 80, 11, 65, 85, 43, 36, 46, 24, 55, 99, 8, 12, 45, 5, 113, 40, 104, 37, 42, 49, 10, 35, 47, 1, 9, 88, 28, 82, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.19", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 0.45", "15 -0.33", "17 0.41", "18 -0.15", "19 0.28", "2 -0.68", "20 0.69", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.19", "36 -0.15", "37 -0.15", "4 -0.36", "45 0.27", "5 -0.51", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 0.03", "8 -0.55", "9 0.16" } }, { 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 { 82, 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 { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 donor", "4 5 9 10 11 rings", "5 7 13 15 16 18 rings", "6 16 18 21 22 24 25 rings", "6 23 26 27 29 30 31 rings", "6 28 32 33 35 36 37 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }