PC-Compounds ::= { { id { id cid 53950665 }, 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 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 12, 16, 18, 5, 6, 7, 8, 10, 11, 19, 10, 12, 13, 18, 17, 20, 21, 14, 15, 22, 16, 23, 16, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 10, ltop 5, lbottom 9, right 18, rtop 3, rbottom 28, parity any, type planar } }, 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 }, conformers { { x { { 455, 10, -3 }, { 48991, 10, -4 }, { -24348, 10, -4 }, { -1912, 10, -3 }, { -16111, 10, -4 }, { -9054, 10, -4 }, { -33649, 10, -4 }, { -18083, 10, -4 }, { 7321, 10, -4 }, { -6261, 10, -4 }, { -6886, 10, -4 }, { 13017, 10, -4 }, { 14515, 10, -4 }, { 25905, 10, -4 }, { 27402, 10, -4 }, { 33097, 10, -4 }, { 2792, 10, -4 }, { -8668, 10, -4 }, { -35411, 10, -4 }, { -2737, 10, -4 }, { -1644, 10, -3 }, { 10255, 10, -4 }, { 30369, 10, -4 }, { 32882, 10, -4 }, { -1174, 10, -4 }, { 12311, 10, -4 }, { 4684, 10, -4 }, { -1018, 10, -4 }, { -45724, 10, -4 }, { -28688, 10, -4 }, { -33618, 10, -4 } }, y { { 3052, 10, -4 }, { -6677, 10, -4 }, { 36099, 10, -4 }, { -5694, 10, -4 }, { 7295, 10, -4 }, { -16897, 10, -4 }, { -10625, 10, -4 }, { -3409, 10, -4 }, { 10426, 10, -4 }, { 16184, 10, -4 }, { -2871, 10, -3 }, { 4315, 10, -4 }, { 11256, 10, -4 }, { -968, 10, -4 }, { 5971, 10, -4 }, { -141, 10, -4 }, { -37618, 10, -4 }, { 29136, 10, -4 }, { -12994, 10, -4 }, { -26059, 10, -4 }, { -33842, 10, -4 }, { 15914, 10, -4 }, { -5745, 10, -4 }, { 6669, 10, -4 }, { -40156, 10, -4 }, { -32454, 10, -4 }, { -46859, 10, -4 }, { 36464, 10, -4 }, { -16199, 10, -4 }, { -20908, 10, -4 }, { -384, 10, -3 } }, z { { -26493, 10, -4 }, { 2152, 10, -4 }, { 1796, 10, -4 }, { 5932, 10, -4 }, { -3254, 10, -4 }, { -44, 10, -4 }, { 734, 10, -4 }, { 20743, 10, -4 }, { -295, 10, -4 }, { -545, 10, -4 }, { 7476, 10, -4 }, { -11467, 10, -4 }, { 11627, 10, -4 }, { -10714, 10, -4 }, { 1238, 10, -3 }, { 1209, 10, -4 }, { -16, 10, -4 }, { 1905, 10, -4 }, { -13125, 10, -4 }, { 1725, 10, -3 }, { 8948, 10, -4 }, { 20484, 10, -4 }, { -19411, 10, -4 }, { 21742, 10, -4 }, { -9903, 10, -4 }, { -164, 10, -3 }, { 5515, 10, -4 }, { 4129, 10, -4 }, { -14809, 10, -4 }, { -16532, 10, -4 }, { -18819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033738C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 385705, 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 { 10148, 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 { "104564 63 18335419023934902747", "11680986 33 17686357368889545561", "12507560 14 18267306619805062323", "12553582 1 18266759045544267340", "12633257 1 17988657319258334058", "12716301 132 18341043013411372608", "13132413 78 15386403137785863448", "14817 1 13322364270379911990", "15207287 21 18131635620553045534", "16752209 62 18334003982539909672", "16945 1 18337123344673490084", "20510252 161 18342174462178701608", "20511035 2 17542536849966817653", "20600515 1 18269848668844638633", "20645476 183 16588297340969683187", "20905425 154 18198346143627038935", "21069387 34 17985541393352109487", "23402539 116 18342730836499808117", "23559900 14 18265610060853204312", "23598291 2 17313968349913422348", "3286 77 16916781946031510690", "3797600 57 13038634031980314399", "81228 2 18341910583894102969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37699, 10, -2 }, { 573, 10, -2 }, { 369, 10, -2 }, { 164, 10, -2 }, { 412, 10, -2 }, { 97, 10, -2 }, { 74, 10, -2 }, { 3, 10, -1 }, { -21, 10, -2 }, { -312, 10, -2 }, { -65, 10, -2 }, { -1, 10, -2 }, { 2, 10, -2 }, { -13, 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 { 726859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2331, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 163, 23, 209, 181, 73, 125, 211, 136, 107, 179, 169, 204, 161, 202, 137, 112, 177, 198, 47, 66, 203, 187, 40, 225, 170, 151, 206, 83, 46, 185, 96, 94, 205, 217, 150, 199, 168, 142, 90, 167, 113, 22, 80, 34, 100, 174, 131, 184, 76, 191, 221, 18, 140, 147, 99, 138, 16, 92, 214, 192, 120, 152, 86, 82, 156, 71, 13, 230, 103, 133, 146, 50, 130, 149, 220, 141, 15, 63, 58, 200, 72, 24, 213, 118, 210, 98, 160, 231, 42, 190, 37, 87, 45, 95, 212, 173, 79, 196, 32, 226, 39, 216, 101, 193, 25, 2, 67, 81, 171, 68, 93, 154, 64, 208, 75, 135, 111, 159, 60, 227, 27, 109, 33, 51, 128, 180, 215, 132, 85, 153, 49, 14, 106, 30, 126, 62, 19, 157, 194, 41, 224, 124, 188, 176, 84, 145, 12, 8, 88, 228, 53, 218, 65, 134, 78, 52, 166, 158, 5, 104, 26, 108, 55, 70, 44, 201, 48, 172, 195, 182, 129, 123, 164, 222, 61, 117, 122, 11, 77, 35, 69, 115, 121, 183, 178, 38, 54, 114, 6, 144, 189, 97, 119, 7, 3, 229, 207, 20, 155, 148, 105, 91, 102, 175, 143, 162, 29, 36, 186, 197, 31, 89, 28, 223, 116, 4, 139, 10, 127, 165, 43, 74, 17, 110, 21, 9, 56, 59, 57, 219 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.05", "11 0.28", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "18 -0.01", "19 0.28", "2 -0.18", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "3 -0.14", "4 1.51", "5 -0.35", "6 -0.55", "7 -0.55", "8 -0.7", "9 0.03" } }, { 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 { 6, 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 { "2", "1 8 acceptor", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }