PC-Compounds ::= { { id { id cid 67245778 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 6, 13, 19, 7, 9, 13, 8, 10, 28, 13, 14, 14, 10, 11, 22, 9, 12, 23, 24, 25, 26, 27, 29, 30, 31, 32, 33, 34, 15, 16, 35, 36, 17, 18, 19, 37, 20, 38, 21, 21, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 10, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 12, below 23, 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 }, conformers { { x { { -10163, 10, -4 }, { 39155, 10, -4 }, { -23081, 10, -4 }, { -47302, 10, -4 }, { -314, 10, -4 }, { 5582, 10, -4 }, { -25837, 10, -4 }, { -43669, 10, -4 }, { -34616, 10, -4 }, { -35261, 10, -4 }, { -31632, 10, -4 }, { -56405, 10, -4 }, { -11342, 10, -4 }, { 8795, 10, -4 }, { 22197, 10, -4 }, { 31825, 10, -4 }, { 31062, 10, -4 }, { 41412, 10, -4 }, { 39884, 10, -4 }, { 50237, 10, -4 }, { 49472, 10, -4 }, { -16504, 10, -4 }, { -3834, 10, -3 }, { -31551, 10, -4 }, { -40218, 10, -4 }, { -29975, 10, -4 }, { -38198, 10, -4 }, { -53282, 10, -4 }, { -41042, 10, -4 }, { -24634, 10, -4 }, { -33541, 10, -4 }, { -6228, 10, -3 }, { -62754, 10, -4 }, { -53977, 10, -4 }, { 2127, 10, -3 }, { 26725, 10, -4 }, { 23651, 10, -4 }, { 42099, 10, -4 }, { 57699, 10, -4 }, { 56339, 10, -4 } }, y { { -2401, 10, -3 }, { 30191, 10, -4 }, { -857, 10, -4 }, { 14186, 10, -4 }, { -4741, 10, -4 }, { -26198, 10, -4 }, { 9666, 10, -4 }, { 488, 10, -3 }, { -6361, 10, -4 }, { 20193, 10, -4 }, { 3488, 10, -4 }, { -916, 10, -4 }, { -8395, 10, -4 }, { -15083, 10, -4 }, { -1374, 10, -3 }, { -5029, 10, -4 }, { 8868, 10, -4 }, { -10947, 10, -4 }, { 16847, 10, -4 }, { -2969, 10, -4 }, { 10928, 10, -4 }, { 14817, 10, -4 }, { 10404, 10, -4 }, { -12112, 10, -4 }, { -1311, 10, -3 }, { 25901, 10, -4 }, { 27385, 10, -4 }, { 21549, 10, -4 }, { -1795, 10, -4 }, { -3716, 10, -4 }, { 11244, 10, -4 }, { -6453, 10, -4 }, { 7013, 10, -4 }, { -7784, 10, -4 }, { -9504, 10, -4 }, { -23629, 10, -4 }, { 13601, 10, -4 }, { -2176, 10, -3 }, { -7575, 10, -4 }, { 17142, 10, -4 } }, z { { 5671, 10, -4 }, { 1252, 10, -4 }, { -279, 10, -4 }, { 1493, 10, -4 }, { -7512, 10, -4 }, { 438, 10, -4 }, { -10263, 10, -4 }, { 12226, 10, -4 }, { 6968, 10, -4 }, { -4227, 10, -4 }, { -23045, 10, -4 }, { 18356, 10, -4 }, { -1354, 10, -4 }, { -6182, 10, -4 }, { -12146, 10, -4 }, { -4185, 10, -4 }, { -5124, 10, -4 }, { 404, 10, -3 }, { 2162, 10, -4 }, { 11324, 10, -4 }, { 10387, 10, -4 }, { -12885, 10, -4 }, { 20085, 10, -4 }, { 1578, 10, -3 }, { 368, 10, -4 }, { 3518, 10, -4 }, { -11958, 10, -4 }, { 5238, 10, -4 }, { -21197, 10, -4 }, { -27417, 10, -4 }, { -30536, 10, -4 }, { 10944, 10, -4 }, { 22464, 10, -4 }, { 26536, 10, -4 }, { -22237, 10, -4 }, { -13677, 10, -4 }, { -11508, 10, -4 }, { 4875, 10, -4 }, { 17731, 10, -4 }, { 16058, 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 "040216D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405809, 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 { 35748, 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 { "10319926 262 17749389204892388162", "10498660 4 13830133901395373550", "10692045 39 18200861874172765978", "10928967 22 11530754891056375296", "11545043 162 17095516254309137340", "11796584 16 13623824846947904683", "12403259 415 18334018254837716318", "12596602 18 15719396148427460572", "12616971 3 17846776269679211062", "12633257 1 18336537292280991524", "12670546 177 12823288001138147482", "12760667 363 7997706302068159164", "12839892 36 17240491294991173139", "12892183 10 17022893545743941634", "12925494 130 18048597019748873913", "13103583 49 13768485297806082204", "13583140 156 17386271143154087662", "13675066 3 17530960263741957310", "13914758 101 14129052609344487095", "14178342 30 17459760220296532029", "14251764 30 14635421629727829266", "14251764 38 18340196496763504484", "14251764 75 18054232304477505832", "14366163 111 15051733066741695026", "14787075 74 18272373105182884419", "15183329 4 8790612477220758219", "15188451 53 16009028419099877627", "15342168 16 18130797775586312981", "17870717 6 10807931566284287193", "1813 80 11675164700829670090", "18186145 218 18271812293770015078", "18222031 100 12973605555691264810", "18785283 64 18265064706922294105", "193927 3 12107788475858121272", "20281475 54 8430323454379093630", "20645477 56 18408044000406627295", "20715895 44 18268424642346732537", "20871999 31 11312063144571476202", "21033648 29 17967799531929000860", "21285901 2 10663829524755236699", "21401589 2 18270674385060331266", "21864079 5 18270393872087969509", "22079108 93 18342184371105953675", "22849339 104 13901894636206036517", "23227448 37 18343301504652028127", "23557571 272 17023469625538942501", "23559900 14 17388549211478827079", "2838139 119 17274815840365052784", "34797466 226 13758065346358248609", "351380 3 12829491445704967552", "392239 28 18410302397790940585", "4259306 186 8718830885822410626", "4463277 69 11241973685037201434", "465052 167 12468646022988020930", "474 4 18272650130082846302", "49207404 50 18260276234676789146", "5104073 3 18044104458360514651", "543368 44 16486964103523528177", "57724786 102 18340490066832584516", "6328613 192 18408885166596012428", "633830 44 18202567258838902598", "6913067 236 17821447963494278567", "7808743 9 18121507014518181492", "960060 61 9727633890954813114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40882, 10, -2 }, { 1237, 10, -2 }, { 244, 10, -2 }, { 149, 10, -2 }, { 13, 10, -2 }, { 15, 10, -2 }, { -25, 10, -2 }, { 578, 10, -2 }, { 545, 10, -2 }, { 123, 10, -2 }, { 4, 10, -2 }, { -146, 10, -2 }, { 5, 10, -2 }, { 98, 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 { 849977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2363, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 166, 192, 43, 257, 143, 209, 264, 52, 168, 236, 247, 219, 112, 187, 262, 120, 110, 203, 243, 141, 149, 30, 59, 178, 212, 255, 51, 222, 260, 191, 167, 163, 241, 93, 122, 165, 128, 131, 202, 251, 197, 223, 218, 147, 76, 94, 107, 85, 118, 238, 154, 240, 208, 185, 61, 263, 87, 215, 249, 106, 113, 68, 103, 38, 164, 95, 26, 216, 246, 233, 48, 224, 73, 36, 227, 142, 254, 144, 72, 258, 77, 133, 89, 200, 155, 183, 21, 22, 27, 244, 205, 75, 194, 195, 230, 159, 225, 109, 88, 16, 44, 171, 125, 204, 54, 138, 175, 179, 47, 42, 135, 69, 242, 60, 237, 63, 127, 83, 248, 121, 252, 136, 189, 97, 201, 265, 228, 156, 239, 58, 53, 130, 39, 62, 49, 117, 151, 235, 24, 199, 253, 148, 160, 261, 101, 65, 41, 161, 18, 158, 256, 172, 188, 259, 162, 96, 266, 7, 153, 78, 102, 250, 182, 170, 140, 66, 207, 86, 132, 50, 56, 10, 92, 4, 91, 82, 145, 71, 150, 8, 14, 221, 177, 67, 173, 105, 80, 13, 79, 146, 174, 12, 23, 184, 104, 229, 190, 45, 116, 90, 234, 28, 211, 84, 134, 34, 98, 245, 169, 137, 206, 74, 139, 220, 81, 111, 32, 119, 217, 46, 99, 55, 196, 19, 31, 15, 57, 231, 115, 40, 186, 2, 9, 114, 210, 6, 123, 157, 5, 3, 213, 17, 35, 180, 226, 29, 214, 232, 126, 25, 108, 176, 198, 20, 181, 11, 64, 152, 70, 193, 37, 100, 33, 129, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.27", "13 0.46", "14 0.34", "15 0.32", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "28 0.36", "3 -0.82", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "5 -0.57", "6 -0.51", "7 0.37", "8 0.27", "9 0.37" } }, { 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 { 42, 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 { "7", "1 4 cation", "1 4 donor", "3 3 5 13 cation", "3 5 6 14 cation", "5 1 5 6 13 14 rings", "6 16 17 18 19 20 21 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }