PC-Compounds ::= { { id { id cid 55962146 }, 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 }, element { s, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29 }, aid2 { 11, 14, 28, 12, 18, 17, 30, 9, 17, 33, 14, 29, 30, 49, 50, 15, 16, 14, 17, 22, 13, 31, 32, 19, 20, 23, 24, 19, 34, 20, 35, 21, 36, 37, 38, 39, 30, 40, 41, 25, 42, 26, 43, 27, 44, 29, 45, 28, 46, 28, 47, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 32914, 10, -4 }, { 10321, 10, -4 }, { -49411, 10, -4 }, { 11863, 10, -4 }, { -57374, 10, -4 }, { 6103, 10, -4 }, { 51437, 10, -4 }, { -80258, 10, -4 }, { -7837, 10, -4 }, { 29346, 10, -4 }, { 37125, 10, -4 }, { -35716, 10, -4 }, { 29972, 10, -4 }, { 38278, 10, -4 }, { -14991, 10, -4 }, { -14624, 10, -4 }, { 1489, 10, -3 }, { -55439, 10, -4 }, { -2893, 10, -3 }, { -28564, 10, -4 }, { -68957, 10, -4 }, { 34233, 10, -4 }, { 36819, 10, -4 }, { 16483, 10, -4 }, { 47712, 10, -4 }, { 30182, 10, -4 }, { 9844, 10, -4 }, { 16694, 10, -4 }, { 55822, 10, -4 }, { -67937, 10, -4 }, { 47986, 10, -4 }, { 34429, 10, -4 }, { 10299, 10, -4 }, { -9831, 10, -4 }, { -9811, 10, -4 }, { -49293, 10, -4 }, { -56847, 10, -4 }, { -34453, 10, -4 }, { -33474, 10, -4 }, { -73845, 10, -4 }, { -75358, 10, -4 }, { 27689, 10, -4 }, { 47336, 10, -4 }, { 1103, 10, -3 }, { 51744, 10, -4 }, { 35511, 10, -4 }, { -66, 10, -3 }, { 66407, 10, -4 }, { -8887, 10, -3 }, { -81105, 10, -4 } }, y { { 5262, 10, -4 }, { -38755, 10, -4 }, { 10957, 10, -4 }, { 25317, 10, -4 }, { -15532, 10, -4 }, { 11949, 10, -4 }, { 9171, 10, -4 }, { -15895, 10, -4 }, { 11696, 10, -4 }, { 16651, 10, -4 }, { -12362, 10, -4 }, { 11198, 10, -4 }, { -19409, 10, -4 }, { 10935, 10, -4 }, { 4568, 10, -4 }, { 18579, 10, -4 }, { 18509, 10, -4 }, { 12053, 10, -4 }, { 4317, 10, -4 }, { 1833, 10, -3 }, { 5085, 10, -4 }, { 20824, 10, -4 }, { -22647, 10, -4 }, { -22706, 10, -4 }, { 19177, 10, -4 }, { -29185, 10, -4 }, { -29244, 10, -4 }, { -32483, 10, -4 }, { 13348, 10, -4 }, { -9708, 10, -4 }, { -13475, 10, -4 }, { -17012, 10, -4 }, { 6588, 10, -4 }, { -848, 10, -4 }, { 24365, 10, -4 }, { 7326, 10, -4 }, { 22647, 10, -4 }, { -126, 10, -3 }, { 24035, 10, -4 }, { 621, 10, -3 }, { 9671, 10, -4 }, { 25415, 10, -4 }, { -2018, 10, -3 }, { -20249, 10, -4 }, { 22361, 10, -4 }, { -3171, 10, -3 }, { -31802, 10, -4 }, { 11836, 10, -4 }, { -10873, 10, -4 }, { -25801, 10, -4 } }, z { { 23799, 10, -4 }, { -18918, 10, -4 }, { -5286, 10, -4 }, { 11445, 10, -4 }, { 187, 10, -3 }, { -7022, 10, -4 }, { 5148, 10, -4 }, { 4034, 10, -4 }, { -6589, 10, -4 }, { -122, 10, -3 }, { 23009, 10, -4 }, { -5715, 10, -4 }, { 11815, 10, -4 }, { 7699, 10, -4 }, { -1621, 10, -3 }, { 3468, 10, -4 }, { 1705, 10, -4 }, { 7544, 10, -4 }, { -15773, 10, -4 }, { 3906, 10, -4 }, { 739, 10, -3 }, { -13551, 10, -4 }, { 103, 10, -4 }, { 13146, 10, -4 }, { -16543, 10, -4 }, { -10277, 10, -4 }, { 2767, 10, -4 }, { -8945, 10, -4 }, { -6939, 10, -4 }, { 414, 10, -3 }, { 22045, 10, -4 }, { 32561, 10, -4 }, { -14591, 10, -4 }, { -24098, 10, -4 }, { 11225, 10, -4 }, { 15321, 10, -4 }, { 9968, 10, -4 }, { -23287, 10, -4 }, { 11735, 10, -4 }, { 17131, 10, -4 }, { -246, 10, -4 }, { -20915, 10, -4 }, { -1071, 10, -4 }, { 22221, 10, -4 }, { -26087, 10, -4 }, { -19396, 10, -4 }, { 3795, 10, -4 }, { -8782, 10, -4 }, { 5945, 10, -4 }, { 201, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355EA2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 891856, 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 { 45675, 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 { "10674148 151 17632866330737276980", "11181472 205 18335143043335395389", "11421498 54 18271811168821289440", "11456790 92 12175639360036074071", "11963148 33 18335415824759949115", "12156800 1 16736968935981602854", "12788726 201 17545309139998349278", "13150687 139 18188790447965211420", "14211702 104 17968104166208135315", "14251740 57 18341334392529893823", "14863182 85 18341602682431480280", "15297060 5 17917137382370318914", "15537594 2 18202278117635731829", "15721738 202 18271810077287166379", "15799311 1 18261967318489577489", "19301679 30 18260270716651655201", "1979834 28 18272078375335815738", "20465049 17 18342749524393279580", "20771845 140 18202841042003887338", "21033648 29 13973670750491978020", "21197605 99 18335422430034379323", "21304303 94 18341909476330052734", "21344244 181 17988378017978362390", "21344244 246 18337965476798325502", "21421861 104 18197220252463221804", "21623969 137 18260828189698419321", "4340502 62 18408604777465234532", "437795 51 18340498815047730318", "59755656 215 18261680358517947931", "6287921 2 17986096427765245814", "6443934 186 18334577962444224175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58141, 10, -2 }, { 1568, 10, -2 }, { 392, 10, -2 }, { 181, 10, -2 }, { 3393, 10, -2 }, { 342, 10, -2 }, { 3, 10, -1 }, { 35, 10, -2 }, { 261, 10, -2 }, { -363, 10, -2 }, { -107, 10, -2 }, { -192, 10, -2 }, { 33, 10, -2 }, { -47, 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 { 1232548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 171, 66, 75, 88, 82, 86, 111, 163, 152, 6, 144, 154, 168, 129, 107, 127, 131, 126, 59, 156, 15, 136, 10, 34, 64, 67, 162, 134, 81, 118, 140, 149, 57, 165, 51, 60, 104, 3, 109, 151, 90, 44, 61, 74, 130, 69, 43, 48, 150, 83, 164, 161, 99, 72, 38, 96, 101, 5, 120, 70, 132, 89, 114, 125, 169, 31, 14, 22, 42, 110, 160, 35, 91, 103, 56, 85, 135, 53, 32, 123, 45, 39, 25, 148, 4, 157, 173, 133, 7, 12, 50, 100, 105, 68, 77, 137, 40, 106, 71, 87, 116, 55, 167, 18, 76, 58, 145, 124, 159, 155, 153, 24, 73, 41, 141, 78, 170, 84, 98, 16, 113, 97, 29, 121, 30, 142, 21, 112, 143, 117, 54, 62, 166, 65, 46, 9, 172, 128, 36, 28, 146, 79, 11, 2, 33, 108, 102, 115, 52, 122, 147, 139, 47, 37, 93, 26, 19, 119, 95, 20, 158, 49, 27, 80, 92, 94, 63, 23, 8, 13, 138, 17 } } } } }, 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 -0.33", "10 0.09", "11 0.37", "12 0.08", "13 -0.14", "14 0.41", "15 -0.15", "16 -0.15", "17 0.54", "18 0.28", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "29 0.16", "3 -0.36", "30 0.57", "33 0.37", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.37", "6 -0.55", "7 -0.62", "8 -0.8", "9 0.12" } }, { 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 { 1, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 13 23 24 26 27 28 rings", "6 7 10 14 22 25 29 rings", "6 9 12 15 16 19 20 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }