PC-Compounds ::= { { id { id cid 36276 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 5, 11, 19, 60, 5, 6, 8, 7, 9, 14, 28, 16, 17, 7, 10, 29, 30, 9, 31, 32, 33, 34, 11, 19, 18, 13, 15, 22, 35, 20, 24, 36, 37, 38, 39, 18, 21, 40, 41, 42, 43, 44, 45, 46, 21, 23, 47, 48, 49, 50, 51, 52, 25, 53, 54, 55, 56, 57, 26, 58, 59, 27, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 7, top 9, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 13, top 15, bottom 22, below 35, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 20, bottom 24, below 36, 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, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -14707, 10, -4 }, { -8933, 10, -4 }, { -3227, 10, -3 }, { -48251, 10, -4 }, { -25256, 10, -4 }, { -26584, 10, -4 }, { -33286, 10, -4 }, { -45748, 10, -4 }, { -50481, 10, -4 }, { -13134, 10, -4 }, { -7915, 10, -4 }, { 25599, 10, -4 }, { 37419, 10, -4 }, { -53649, 10, -4 }, { 12214, 10, -4 }, { -18962, 10, -4 }, { -34961, 10, -4 }, { 4597, 10, -4 }, { -5298, 10, -4 }, { 3871, 10, -3 }, { 7282, 10, -4 }, { 25523, 10, -4 }, { 48891, 10, -4 }, { 50784, 10, -4 }, { 49472, 10, -4 }, { 5941, 10, -3 }, { 59535, 10, -4 }, { -53721, 10, -4 }, { -282, 10, -2 }, { -32527, 10, -4 }, { -53208, 10, -4 }, { -45492, 10, -4 }, { -61092, 10, -4 }, { -45029, 10, -4 }, { 27605, 10, -4 }, { 35614, 10, -4 }, { -48694, 10, -4 }, { -52087, 10, -4 }, { -64399, 10, -4 }, { -11739, 10, -4 }, { -26458, 10, -4 }, { -13382, 10, -4 }, { -29611, 10, -4 }, { -4284, 10, -3 }, { -39684, 10, -4 }, { 8325, 10, -4 }, { 41288, 10, -4 }, { 28959, 10, -4 }, { 13216, 10, -4 }, { 25764, 10, -4 }, { 16511, 10, -4 }, { 34061, 10, -4 }, { 58932, 10, -4 }, { 46386, 10, -4 }, { 59095, 10, -4 }, { 50642, 10, -4 }, { 53145, 10, -4 }, { 52139, 10, -4 }, { 39466, 10, -4 }, { -203, 10, -3 }, { 69478, 10, -4 }, { 56777, 10, -4 }, { 49664, 10, -4 }, { 66701, 10, -4 }, { 62428, 10, -4 } }, y { { -2083, 10, -4 }, { -9817, 10, -4 }, { 6546, 10, -4 }, { 2182, 10, -4 }, { 7591, 10, -4 }, { 93, 10, -4 }, { -131, 10, -3 }, { 13355, 10, -4 }, { 15056, 10, -4 }, { -5596, 10, -4 }, { -64, 10, -2 }, { -23036, 10, -4 }, { -15342, 10, -4 }, { 343, 10, -3 }, { -16987, 10, -4 }, { 21507, 10, -4 }, { 4906, 10, -4 }, { -12176, 10, -4 }, { -10478, 10, -4 }, { -405, 10, -4 }, { -16099, 10, -4 }, { -38031, 10, -4 }, { 761, 10, -3 }, { -2261, 10, -3 }, { 22418, 10, -4 }, { 30528, 10, -4 }, { 45146, 10, -4 }, { -5954, 10, -4 }, { 5259, 10, -4 }, { -11656, 10, -4 }, { 7439, 10, -4 }, { 2328, 10, -3 }, { 17818, 10, -4 }, { 23346, 10, -4 }, { -2268, 10, -3 }, { -15599, 10, -4 }, { 11531, 10, -4 }, { -5867, 10, -4 }, { 5516, 10, -4 }, { 23626, 10, -4 }, { 29484, 10, -4 }, { 22066, 10, -4 }, { 472, 10, -3 }, { 12473, 10, -4 }, { -4934, 10, -4 }, { -12798, 10, -4 }, { 295, 10, -4 }, { 4475, 10, -4 }, { -19801, 10, -4 }, { -3943, 10, -3 }, { -42984, 10, -4 }, { -43313, 10, -4 }, { 3447, 10, -4 }, { 6789, 10, -4 }, { -17591, 10, -4 }, { -32745, 10, -4 }, { -2324, 10, -3 }, { 232, 10, -2 }, { 26789, 10, -4 }, { -13727, 10, -4 }, { 26348, 10, -4 }, { 29851, 10, -4 }, { 49693, 10, -4 }, { 50773, 10, -4 }, { 46173, 10, -4 } }, z { { 22464, 10, -4 }, { -25219, 10, -4 }, { 6918, 10, -4 }, { -16825, 10, -4 }, { 20465, 10, -4 }, { -3468, 10, -4 }, { -16935, 10, -4 }, { 5516, 10, -4 }, { -8921, 10, -4 }, { -1497, 10, -4 }, { 11441, 10, -4 }, { 5776, 10, -4 }, { -1214, 10, -4 }, { -31055, 10, -4 }, { 3242, 10, -4 }, { 22249, 10, -4 }, { 32092, 10, -4 }, { 13843, 10, -4 }, { -12079, 10, -4 }, { 2682, 10, -4 }, { -973, 10, -3 }, { 1931, 10, -4 }, { -5517, 10, -4 }, { 1042, 10, -4 }, { -1589, 10, -4 }, { -9914, 10, -4 }, { -5699, 10, -4 }, { -11861, 10, -4 }, { -24109, 10, -4 }, { -20503, 10, -4 }, { 10969, 10, -4 }, { 10148, 10, -4 }, { -8953, 10, -4 }, { -13624, 10, -4 }, { 1658, 10, -3 }, { -12051, 10, -4 }, { -36513, 10, -4 }, { -36625, 10, -4 }, { -3095, 10, -3 }, { 14277, 10, -4 }, { 22251, 10, -4 }, { 31672, 10, -4 }, { 41666, 10, -4 }, { 3282, 10, -3 }, { 31023, 10, -4 }, { 24042, 10, -4 }, { 13326, 10, -4 }, { 1545, 10, -4 }, { -18057, 10, -4 }, { -8931, 10, -4 }, { 5737, 10, -4 }, { 6285, 10, -4 }, { -4245, 10, -4 }, { -16162, 10, -4 }, { -3974, 10, -4 }, { -3068, 10, -4 }, { 11717, 10, -4 }, { 9024, 10, -4 }, { -2665, 10, -4 }, { -30838, 10, -4 }, { -8785, 10, -4 }, { -20532, 10, -4 }, { -7013, 10, -4 }, { -11762, 10, -4 }, { 4809, 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 "00008DB400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669379, 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 { 56118, 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 15936407841065352984", "10615611 76 17987253148246342608", "10670039 82 17060338479348100926", "10794284 68 17128765653896244859", "10906281 52 17560530495790314043", "11112241 14 18113899389890194365", "11578080 2 18040722454893079249", "12236239 1 17773583941214052942", "12788726 201 17202747212730948567", "13140716 1 14925101213354562943", "13583140 156 18118698620701293059", "13590594 115 18050295769929812786", "14289278 72 14780649510712615456", "14556957 393 17917139512347322901", "14840074 17 17988375801321861993", "14848178 96 18339366366070173920", "15021287 119 18126572206831428150", "15131766 46 18343308076089894849", "15324884 4 17313685740622708131", "15629462 23 16748722341441395678", "15728490 83 9869823843246710436", "16752209 62 16558456492323455703", "1768 210 18057043734403450616", "19246450 95 11387456631144315950", "21033648 144 18334018311009823166", "21033648 29 17167587080919829588", "21033650 10 15984840219988261242", "21267235 1 16558165161351102615", "212916 134 15357977820085963475", "21641784 216 17417806223735265769", "22122407 14 18264780865054535240", "22907989 373 17704080615560610875", "23522609 53 17917722271180023793", "23559900 14 15937541329847851818", "23929065 36 16298387998505403025", "249057 25 17988639654084166810", "2838139 119 18335135354330507476", "38570 142 18126594356309661052", "474 4 18411139130535066778", "495365 180 17168982279508367434", "5104073 3 14419291787905786087", "56633871 153 10954000607977185728", "6034566 193 18118974822006660324", "633830 44 18128559123110989634", "6371009 1 18413101750480508424", "6608658 132 17846506919691193640", "6700243 42 15482680073780519320", "7226269 152 15575000486139028823", "7237137 82 17059762343892540617", "7288768 16 18043261343500948360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54391, 10, -2 }, { 1359, 10, -2 }, { 372, 10, -2 }, { 26, 10, -1 }, { 971, 10, -2 }, { 196, 10, -2 }, { 41, 10, -2 }, { 1203, 10, -2 }, { -562, 10, -2 }, { 99, 10, -1 }, { -27, 10, -2 }, { -529, 10, -2 }, { 58, 10, -2 }, { -178, 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 { 112956, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3109, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 101, 175, 104, 132, 2, 14, 99, 152, 159, 154, 172, 28, 138, 146, 109, 111, 21, 97, 177, 60, 64, 54, 171, 26, 149, 151, 106, 22, 88, 147, 141, 77, 63, 38, 143, 87, 116, 119, 133, 122, 11, 67, 93, 123, 73, 125, 158, 48, 103, 148, 85, 163, 130, 170, 65, 92, 40, 61, 164, 75, 150, 173, 32, 72, 43, 144, 90, 47, 134, 37, 107, 127, 83, 142, 166, 82, 15, 98, 80, 70, 105, 58, 140, 131, 7, 169, 174, 167, 110, 52, 89, 124, 86, 56, 9, 129, 165, 55, 160, 114, 91, 145, 13, 126, 41, 162, 113, 4, 157, 128, 121, 62, 76, 12, 94, 153, 84, 78, 23, 168, 176, 1, 136, 57, 161, 10, 49, 27, 79, 17, 18, 108, 155, 120, 74, 3, 71, 51, 33, 20, 36, 66, 115, 81, 118, 24, 112, 6, 5, 96, 59, 50, 156, 34, 45, 69, 30, 44, 68, 102, 46, 19, 117, 100, 42, 53, 31, 139, 137, 35, 16, 135, 29, 25, 39, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.03", "11 0.08", "12 0.14", "15 -0.14", "18 -0.15", "19 0.08", "2 -0.53", "21 -0.15", "3 -0.28", "46 0.15", "49 0.15", "5 0.42", "6 -0.17", "60 0.45", "7 0.14", "8 0.14" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "1 24 hydrophobe", "1 27 hydrophobe", "3 12 13 20 hydrophobe", "3 23 25 26 hydrophobe", "3 5 16 17 hydrophobe", "6 1 3 5 6 10 11 rings", "6 10 11 15 18 19 21 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }