PC-Compound ::= { id { id cid 4489579 }, 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 }, element { cl, cl, cl, s, s, f, f, 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, 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, 4, 4, 4, 4, 5, 6, 7, 8, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 24, 24, 24, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 25, 25, 9, 10, 17, 28, 23, 28, 28, 28, 26, 16, 23, 41, 18, 23, 42, 18, 26, 43, 19, 27, 44, 19, 20, 20, 21, 25, 37, 22, 38, 22, 39, 40, 26, 31, 32, 34, 45, 46, 32, 33, 35, 31, 33, 36, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 13, top 14, bottom 25, below 37, parity any, 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 }, conformers { { x { { 4499, 10, -4 }, { 26021, 10, -4 }, { -14, 10, -2 }, { -31273, 10, -4 }, { -2877, 10, -4 }, { -20946, 10, -4 }, { -15081, 10, -4 }, { -6619, 10, -4 }, { -43158, 10, -4 }, { -26734, 10, -4 }, { 35877, 10, -4 }, { -20842, 10, -4 }, { -1746, 10, -4 }, { 20804, 10, -4 }, { -38666, 10, -4 }, { -28124, 10, -4 }, { -33392, 10, -4 }, { 11346, 10, -4 }, { -36793, 10, -4 }, { -26327, 10, -4 }, { -42155, 10, -4 }, { -43856, 10, -4 }, { -861, 10, -3 }, { 40473, 10, -4 }, { 10182, 10, -4 }, { 32269, 10, -4 }, { -47535, 10, -4 }, { -17977, 10, -4 }, { 6174, 10, -3 }, { 42009, 10, -4 }, { 34299, 10, -4 }, { 54029, 10, -4 }, { 55731, 10, -4 }, { -4716, 10, -3 }, { 76411, 10, -4 }, { 35581, 10, -4 }, { 15186, 10, -4 }, { -20706, 10, -4 }, { -47703, 10, -4 }, { -50777, 10, -4 }, { -24624, 10, -4 }, { -4195, 10, -4 }, { 18657, 10, -4 }, { -32796, 10, -4 }, { -57836, 10, -4 }, { -44638, 10, -4 }, { 23589, 10, -4 }, { 58759, 10, -4 }, { 61746, 10, -4 }, { -53956, 10, -4 }, { -50174, 10, -4 }, { -37077, 10, -4 }, { 78809, 10, -4 }, { 81802, 10, -4 }, { 80079, 10, -4 }, { 42708, 10, -4 }, { 27336, 10, -4 }, { 31677, 10, -4 } }, y { { -18649, 10, -4 }, { -5662, 10, -4 }, { 2378, 10, -4 }, { -27329, 10, -4 }, { 37079, 10, -4 }, { -32381, 10, -4 }, { -46169, 10, -4 }, { -26081, 10, -4 }, { -34868, 10, -4 }, { -27446, 10, -4 }, { 2128, 10, -3 }, { 22713, 10, -4 }, { 10552, 10, -4 }, { 3782, 10, -4 }, { 29208, 10, -4 }, { 12576, 10, -4 }, { -10712, 10, -4 }, { 7786, 10, -4 }, { 15834, 10, -4 }, { -563, 10, -4 }, { -7587, 10, -4 }, { 5686, 10, -4 }, { 22505, 10, -4 }, { 5323, 10, -4 }, { -2972, 10, -4 }, { 10906, 10, -4 }, { 32854, 10, -4 }, { -33205, 10, -4 }, { 2671, 10, -4 }, { -7517, 10, -4 }, { -2276, 10, -4 }, { 7909, 10, -4 }, { -5041, 10, -4 }, { 47855, 10, -4 }, { 5317, 10, -4 }, { -15754, 10, -4 }, { 16943, 10, -4 }, { -3241, 10, -4 }, { -15343, 10, -4 }, { 7621, 10, -4 }, { 32075, 10, -4 }, { 3546, 10, -4 }, { -4932, 10, -4 }, { 36343, 10, -4 }, { 29968, 10, -4 }, { 27952, 10, -4 }, { -4042, 10, -4 }, { 13852, 10, -4 }, { -9121, 10, -4 }, { 50709, 10, -4 }, { 53238, 10, -4 }, { 51197, 10, -4 }, { 15048, 10, -4 }, { -2459, 10, -4 }, { 5499, 10, -4 }, { -22788, 10, -4 }, { -21702, 10, -4 }, { -928, 10, -3 } }, z { { -24945, 10, -4 }, { -39636, 10, -4 }, { -44247, 10, -4 }, { -3441, 10, -4 }, { -20285, 10, -4 }, { 19799, 10, -4 }, { 3923, 10, -4 }, { 4618, 10, -4 }, { 303, 10, -4 }, { -17277, 10, -4 }, { -12438, 10, -4 }, { -7643, 10, -4 }, { -14342, 10, -4 }, { -10068, 10, -4 }, { 13516, 10, -4 }, { -943, 10, -4 }, { 1485, 10, -4 }, { -20498, 10, -4 }, { 9362, 10, -4 }, { -497, 10, -3 }, { 11878, 10, -4 }, { 15815, 10, -4 }, { -14062, 10, -4 }, { 408, 10, -3 }, { -31576, 10, -4 }, { -6952, 10, -4 }, { 24109, 10, -4 }, { 6604, 10, -4 }, { 14667, 10, -4 }, { 24187, 10, -4 }, { 1381, 10, -3 }, { 4289, 10, -4 }, { 24615, 10, -4 }, { 26305, 10, -4 }, { 15124, 10, -4 }, { 3483, 10, -3 }, { -25074, 10, -4 }, { -1382, 10, -3 }, { 17083, 10, -4 }, { 23953, 10, -4 }, { -6535, 10, -4 }, { -7501, 10, -4 }, { -5356, 10, -4 }, { 9385, 10, -4 }, { 21716, 10, -4 }, { 33477, 10, -4 }, { 13977, 10, -4 }, { -3481, 10, -4 }, { 32705, 10, -4 }, { 34396, 10, -4 }, { 17253, 10, -4 }, { 28977, 10, -4 }, { 10707, 10, -4 }, { 9623, 10, -4 }, { 25444, 10, -4 }, { 39267, 10, -4 }, { 30752, 10, -4 }, { 42746, 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 "0044816B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940654, 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 { 55914, 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 { "10305334 12 18411694353282958657", "10483366 6 17898538026826963327", "11578080 2 16916525700036165999", "11720765 8 10550232613680357543", "12166972 35 17315062501264270495", "12422481 6 17679028084556234497", "12633257 1 18409165498109284244", "12788726 201 17979385228270002013", "13103583 49 18335137583761444648", "14068700 675 18195510713998499503", "14114207 22 17315891314325579815", "14674994 50 17169804761402423412", "14705955 166 18059857281104227193", "14932701 244 13397767536308856908", "14950920 106 18339350955268983072", "15484559 13 13316522156879698906", "15513586 35 18125415739753597512", "161222 619 16311294846895485638", "19315092 285 17684361042310635295", "20554085 129 18129378195160748217", "21033648 29 17417265336854445934", "21591340 35 17339580188818308817", "21796203 349 16443929192853743540", "23559900 14 17700160740738801701", "469060 322 16987424507369979863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69482, 10, -2 }, { 1312, 10, -2 }, { 489, 10, -2 }, { 432, 10, -2 }, { 1614, 10, -2 }, { 15, 10, -2 }, { 32, 10, -1 }, { -666, 10, -2 }, { -1372, 10, -2 }, { -1012, 10, -2 }, { -197, 10, -2 }, { 311, 10, -2 }, { 16, 10, -2 }, { -199, 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 { 1401348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4146, 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, 187, 149, 102, 121, 103, 64, 53, 65, 43, 130, 91, 128, 136, 189, 174, 144, 95, 94, 125, 145, 66, 37, 110, 186, 111, 181, 127, 184, 87, 118, 140, 122, 178, 115, 25, 81, 158, 33, 68, 147, 179, 4, 104, 167, 150, 18, 93, 28, 175, 59, 153, 26, 143, 13, 124, 148, 105, 180, 71, 193, 120, 55, 170, 56, 135, 49, 108, 165, 173, 74, 22, 21, 2, 119, 151, 96, 41, 72, 177, 52, 70, 157, 54, 60, 195, 172, 168, 69, 113, 42, 20, 106, 92, 160, 14, 109, 100, 101, 99, 107, 141, 134, 45, 112, 132, 5, 117, 11, 15, 146, 138, 57, 16, 44, 32, 75, 10, 171, 176, 12, 133, 61, 123, 9, 169, 3, 163, 183, 126, 27, 156, 197, 97, 6, 142, 190, 191, 46, 116, 35, 48, 19, 58, 82, 40, 24, 77, 137, 50, 114, 62, 36, 154, 161, 152, 73, 83, 131, 88, 85, 159, 84, 79, 29, 98, 34, 23, 129, 63, 196, 188, 76, 8, 139, 194, 78, 86, 164, 192, 38, 182, 30, 90, 47, 166, 80, 198, 51, 185, 155, 39, 17, 89, 7, 162, 31, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.29", "10 -0.65", "11 -0.57", "12 -0.55", "13 -0.73", "14 -0.73", "15 -0.87", "16 0.12", "17 -0.01", "18 0.6", "19 0.1", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.5", "24 0.09", "25 0.87", "26 0.54", "27 0.37", "28 1.13", "29 -0.14", "3 -0.29", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "35 0.14", "36 0.14", "38 0.15", "39 0.15", "4 1.2", "40 0.15", "41 0.37", "42 0.37", "43 0.37", "44 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.38", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 10 acceptor", "1 11 acceptor", "1 12 donor", "1 13 donor", "1 14 donor", "1 15 cation", "1 15 donor", "1 5 acceptor", "1 9 acceptor", "6 16 17 19 20 21 22 rings", "6 24 29 30 31 32 33 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }