PC-Compounds ::= { { id { id cid 60185295 }, 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 { f, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 30, 16, 22, 60, 29, 35, 9, 10, 16, 11, 14, 21, 13, 18, 25, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 13, 15, 14, 22, 42, 18, 24, 17, 19, 20, 43, 26, 23, 44, 45, 23, 46, 47, 27, 48, 49, 50, 51, 52, 53, 28, 54, 55, 56, 57, 29, 58, 30, 31, 29, 59, 32, 33, 61, 34, 62, 34, 63, 64, 65, 66, 67 }, order { 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, double, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 22, below 42, 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, 67 }, conformers { { x { { -35564, 10, -4 }, { 36421, 10, -4 }, { -29763, 10, -4 }, { 25846, 10, -4 }, { 24061, 10, -4 }, { -18315, 10, -4 }, { -8772, 10, -4 }, { 6685, 10, -4 }, { 20696, 10, -4 }, { 10799, 10, -4 }, { -463, 10, -3 }, { 3793, 10, -4 }, { -8718, 10, -4 }, { -20336, 10, -4 }, { 11747, 10, -4 }, { 35738, 10, -4 }, { 47816, 10, -4 }, { 3575, 10, -4 }, { 60719, 10, -4 }, { 47697, 10, -4 }, { -22435, 10, -4 }, { -22682, 10, -4 }, { 62961, 10, -4 }, { 24926, 10, -4 }, { -20118, 10, -4 }, { 8019, 10, -4 }, { -37401, 10, -4 }, { 29477, 10, -4 }, { 21142, 10, -4 }, { -43219, 10, -4 }, { -45451, 10, -4 }, { -57088, 10, -4 }, { -59321, 10, -4 }, { -65139, 10, -4 }, { 16833, 10, -4 }, { 26891, 10, -4 }, { 20922, 10, -4 }, { 6096, 10, -4 }, { 10614, 10, -4 }, { -3096, 10, -4 }, { -3967, 10, -4 }, { -29361, 10, -4 }, { 49965, 10, -4 }, { 59142, 10, -4 }, { 68388, 10, -4 }, { 44545, 10, -4 }, { 42228, 10, -4 }, { -17516, 10, -4 }, { -19405, 10, -4 }, { -28939, 10, -4 }, { -1335, 10, -3 }, { 68734, 10, -4 }, { 67162, 10, -4 }, { 31634, 10, -4 }, { -19523, 10, -4 }, { -29464, 10, -4 }, { -19822, 10, -4 }, { 1178, 10, -4 }, { 39664, 10, -4 }, { -31233, 10, -4 }, { -41065, 10, -4 }, { -61614, 10, -4 }, { -65589, 10, -4 }, { -75937, 10, -4 }, { 13908, 10, -4 }, { 8186, 10, -4 }, { 22208, 10, -4 } }, y { { 225, 10, -4 }, { -25486, 10, -4 }, { 14537, 10, -4 }, { 53843, 10, -4 }, { -18524, 10, -4 }, { -13536, 10, -4 }, { 22645, 10, -4 }, { -10739, 10, -4 }, { -1463, 10, -3 }, { -16638, 10, -4 }, { -18357, 10, -4 }, { 4572, 10, -4 }, { 9061, 10, -4 }, { 823, 10, -4 }, { 15615, 10, -4 }, { -22617, 10, -4 }, { -23316, 10, -4 }, { 26916, 10, -4 }, { -29844, 10, -4 }, { -34294, 10, -4 }, { -1676, 10, -3 }, { 2495, 10, -4 }, { -35346, 10, -4 }, { 17436, 10, -4 }, { 31499, 10, -4 }, { 39868, 10, -4 }, { -16348, 10, -4 }, { 30339, 10, -4 }, { 41375, 10, -4 }, { -7738, 10, -4 }, { -24593, 10, -4 }, { -7373, 10, -4 }, { -24229, 10, -4 }, { -1562, 10, -3 }, { 6474, 10, -3 }, { -6546, 10, -4 }, { -23074, 10, -4 }, { -26105, 10, -4 }, { -9799, 10, -4 }, { -17397, 10, -4 }, { -29139, 10, -4 }, { 4415, 10, -4 }, { -13387, 10, -4 }, { -37676, 10, -4 }, { -22947, 10, -4 }, { -31156, 10, -4 }, { -43376, 10, -4 }, { -1028, 10, -3 }, { -27009, 10, -4 }, { -5615, 10, -4 }, { 2792, 10, -4 }, { -28643, 10, -4 }, { -45414, 10, -4 }, { 9008, 10, -4 }, { 36115, 10, -4 }, { 26023, 10, -4 }, { 39186, 10, -4 }, { 48128, 10, -4 }, { 31674, 10, -4 }, { 15481, 10, -4 }, { -31394, 10, -4 }, { -667, 10, -4 }, { -30658, 10, -4 }, { -15337, 10, -4 }, { 65848, 10, -4 }, { 63993, 10, -4 }, { 73868, 10, -4 } }, z { { 23016, 10, -4 }, { 21386, 10, -4 }, { -2938, 10, -3 }, { 8424, 10, -4 }, { 3448, 10, -4 }, { -9117, 10, -4 }, { -6367, 10, -4 }, { -4777, 10, -4 }, { -10086, 10, -4 }, { 8958, 10, -4 }, { -12154, 10, -4 }, { -4386, 10, -4 }, { -7837, 10, -4 }, { -12336, 10, -4 }, { -49, 10, -3 }, { 9383, 10, -4 }, { -131, 10, -4 }, { -1908, 10, -4 }, { 5253, 10, -4 }, { -10971, 10, -4 }, { 4534, 10, -4 }, { -27394, 10, -4 }, { -8987, 10, -4 }, { 4173, 10, -4 }, { -7924, 10, -4 }, { 1008, 10, -4 }, { 6118, 10, -4 }, { 7127, 10, -4 }, { 5544, 10, -4 }, { 15423, 10, -4 }, { -174, 10, -3 }, { 1687, 10, -3 }, { -293, 10, -4 }, { 9012, 10, -4 }, { 6601, 10, -4 }, { -14054, 10, -4 }, { -17047, 10, -4 }, { 11776, 10, -4 }, { 17494, 10, -4 }, { -22989, 10, -4 }, { -1019, 10, -3 }, { -7273, 10, -4 }, { -4384, 10, -4 }, { 1276, 10, -3 }, { 8874, 10, -4 }, { -20955, 10, -4 }, { -818, 10, -3 }, { 11887, 10, -4 }, { 7081, 10, -4 }, { -31287, 10, -4 }, { -33128, 10, -4 }, { -15459, 10, -4 }, { -96, 10, -2 }, { 5516, 10, -4 }, { -17807, 10, -4 }, { -668, 10, -3 }, { -155, 10, -4 }, { -43, 10, -3 }, { 10688, 10, -4 }, { -38944, 10, -4 }, { -8995, 10, -4 }, { 24114, 10, -4 }, { -6404, 10, -4 }, { 1014, 10, -3 }, { -3896, 10, -4 }, { 13285, 10, -4 }, { 9377, 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 "03965ACF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1007757, 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 { 61078, 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 { "10032420 55 17676767569937368851", "10411042 1 18411703145434902334", "11227688 84 18124583189711745919", "11297750 10 18187358827342100677", "11445158 3 18273215322009502319", "12107183 9 18270413681136385955", "12293681 160 17470977325832609957", "12422481 6 18060137600518658011", "12660671 118 18129398118796336805", "12788726 201 18118428171385899702", "12988421 55 17620451941699298472", "13140716 1 18267019458196946464", "13540713 4 18115004390876285957", "13673619 4 18040723545477577631", "13785724 45 18342465820107054166", "14114211 80 17471863970502335788", "14363568 33 18339359773031467868", "14444916 359 17977386363429021956", "14739800 52 17416967425106258059", "14790565 3 17688874563339105765", "14849402 71 18340217404447828834", "14955137 171 18341052917447746750", "15064981 194 17904781985799375500", "15420108 30 17912644901927877223", "15444296 121 18124884456213760353", "15775530 1 18042100151183364925", "15927050 60 17836932570215758870", "17980427 26 17983012550936022708", "18393751 57 17472696305431786673", "19304671 126 17468139702092487743", "20028762 73 16969710473120291190", "20101258 96 18339358539858811356", "20642791 268 18130801040067841971", "21639891 77 18190458264262473524", "21796203 349 17904244469777410347", "22182313 1 17677871583165397383", "22440779 20 17531824437153554709", "244849 19 17896299455238223175", "3411729 13 18126573546475485571", "3418910 222 18337678504553073742", "3552219 110 17825420447196722582", "437815 12 18336549330990387407", "469060 322 18196951971599652002", "5171179 24 18335976532708104685", "5912855 24 17902232213628730002", "6058803 2 17986397904805619175", "6086070 43 18337667530262870359", "6679774 75 16030423420501849106", "86090 222 17385725858622981571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68046, 10, -2 }, { 1223, 10, -2 }, { 715, 10, -2 }, { 18, 10, -1 }, { 47, 10, -1 }, { 1268, 10, -2 }, { 6, 10, -1 }, { -1757, 10, -2 }, { -364, 10, -2 }, { -1063, 10, -2 }, { -136, 10, -2 }, { 158, 10, -2 }, { -2, 10, -1 }, { 198, 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 { 1493235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3734, 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 { 1, 15, 39, 22, 33, 42, 23, 37, 3, 18, 28, 32, 17, 16, 27, 40, 44, 26, 38, 20, 6, 34, 41, 31, 13, 36, 19, 43, 35, 8, 29, 12, 11, 25, 21, 10, 4, 9, 30, 24, 2, 7, 14, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.58", "17 0.05", "18 -0.15", "2 -0.57", "21 0.41", "22 0.28", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.68", "30 0.19", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.36", "5 -0.51", "54 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 8, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 17 19 20 23 rings", "4 5 8 9 10 rings", "5 7 12 13 15 18 rings", "6 15 18 24 26 28 29 rings", "6 27 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 1 } } }