PC-Compound ::= { id { id cid 40383 }, 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 { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 40, 3, 6, 8, 17, 4, 18, 19, 5, 20, 21, 7, 22, 23, 10, 24, 25, 9, 26, 27, 28, 29, 30, 11, 31, 32, 33, 34, 35, 12, 13, 14, 36, 15, 37, 16, 38, 16, 39 }, order { 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 8, below 17, 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 { { -63787, 10, -4 }, { 45863, 10, -4 }, { 38672, 10, -4 }, { 2392, 10, -3 }, { 1449, 10, -3 }, { 60452, 10, -4 }, { -208, 10, -4 }, { 45202, 10, -4 }, { -9437, 10, -4 }, { 68431, 10, -4 }, { -2397, 10, -3 }, { -28983, 10, -4 }, { -32056, 10, -4 }, { -4242, 10, -3 }, { -45493, 10, -4 }, { -50676, 10, -4 }, { 40893, 10, -4 }, { 39344, 10, -4 }, { 44029, 10, -4 }, { 22973, 10, -4 }, { 20469, 10, -4 }, { 15495, 10, -4 }, { 17511, 10, -4 }, { 60423, 10, -4 }, { 65644, 10, -4 }, { -1132, 10, -4 }, { -346, 10, -3 }, { 34862, 10, -4 }, { 5008, 10, -3 }, { 50037, 10, -4 }, { -6169, 10, -4 }, { -839, 10, -3 }, { 78124, 10, -4 }, { 70417, 10, -4 }, { 63169, 10, -4 }, { -22627, 10, -4 }, { -28105, 10, -4 }, { -46333, 10, -4 }, { -51873, 10, -4 }, { -65648, 10, -4 } }, y { { -3401, 10, -4 }, { -1379, 10, -4 }, { 1035, 10, -3 }, { 8061, 10, -4 }, { 5878, 10, -4 }, { 2718, 10, -4 }, { 4479, 10, -4 }, { -14195, 10, -4 }, { 1484, 10, -4 }, { -7916, 10, -4 }, { 18, 10, -3 }, { -12255, 10, -4 }, { 11439, 10, -4 }, { -13461, 10, -4 }, { 10234, 10, -4 }, { -2217, 10, -4 }, { -3301, 10, -4 }, { 19271, 10, -4 }, { 12782, 10, -4 }, { -271, 10, -4 }, { 16933, 10, -4 }, { 14252, 10, -4 }, { -3173, 10, -4 }, { 11855, 10, -4 }, { 5161, 10, -4 }, { -3546, 10, -4 }, { 13707, 10, -4 }, { -1732, 10, -3 }, { -22564, 10, -4 }, { -12828, 10, -4 }, { -7743, 10, -4 }, { 9382, 10, -4 }, { -3842, 10, -4 }, { -16625, 10, -4 }, { -11229, 10, -4 }, { -21063, 10, -4 }, { 2118, 10, -3 }, { -23217, 10, -4 }, { 1903, 10, -3 }, { -12699, 10, -4 } }, z { { 5265, 10, -4 }, { -2, 10, -4 }, { 7027, 10, -4 }, { 10579, 10, -4 }, { -1294, 10, -4 }, { -2949, 10, -4 }, { 2811, 10, -4 }, { 8354, 10, -4 }, { -9065, 10, -4 }, { -10371, 10, -4 }, { -5231, 10, -4 }, { -1713, 10, -4 }, { -5297, 10, -4 }, { 1829, 10, -4 }, { -1754, 10, -4 }, { 181, 10, -3 }, { -9591, 10, -4 }, { 665, 10, -4 }, { 16297, 10, -4 }, { 17629, 10, -4 }, { 16053, 10, -4 }, { -8305, 10, -4 }, { -6689, 10, -4 }, { -9023, 10, -4 }, { 6401, 10, -4 }, { 10241, 10, -4 }, { 7779, 10, -4 }, { 10086, 10, -4 }, { 3269, 10, -4 }, { 18085, 10, -4 }, { -14038, 10, -4 }, { -1662, 10, -3 }, { -13427, 10, -4 }, { -4061, 10, -4 }, { -19377, 10, -4 }, { -1647, 10, -4 }, { -8037, 10, -4 }, { 459, 10, -3 }, { -1784, 10, -4 }, { 7429, 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 "00009DBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 243392, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20298, 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 { "10968037 39 14345796058966600809", "11089746 13 12967127203252728970", "11128504 68 16515405170909830078", "11524674 6 17489868254395452207", "117890 112 9511467727317060310", "12236239 1 16805038497590930892", "12596602 18 15841542024575395362", "12714333 28 11314025777327329716", "13167823 11 18334007298344463066", "13288520 33 18187083971115435085", "13533116 47 14045471012075725364", "14123238 8 15213016046606086392", "14123256 10 14851605488071697236", "1420 363 18187365441248532776", "14251718 22 16226047799265349928", "14251731 8 18342455932849557356", "14251758 9 17489581247326257464", "14251764 18 15769769187132631068", "14341114 176 18341895229053632464", "14617045 38 18334860511052463370", "15042514 8 18191870235674065651", "15537594 2 18040427806787844114", "17834072 33 17967533489007005292", "17834072 8 18201998820048983028", "17844677 252 18409732871868646288", "1813 80 16732984197697909014", "19489759 90 11384116344915421479", "20281389 69 14261350254175105042", "20645477 70 17968653814463263314", "21150785 3 14779270838430732723", "21267235 1 18187651336316309697", "220451 1 18113900446541534130", "2215653 11 18272926103243276950", "22950370 63 18186517687866653772", "2297311 6 18334860510962552309", "23035841 295 18186801374777759378", "23218964 4 17704354359796434172", "23559900 14 18340199803624740784", "23590187 156 9439400228900035532", "239999 70 18343865529170043542", "3004659 81 18408886218656966094", "351380 180 10807934877609172078", "3545911 37 18412544310347141365", "4214541 1 18409726253344797877", "4325135 7 16805324396890404158", "465052 167 18059859459322591222", "5207 217 14201403798171207632", "542803 24 17240481403327659068", "59755656 215 18412545379435679030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 1755, 10, -2 }, { 13, 10, -1 }, { 95, 10, -2 }, { 994, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 }, { 355, 10, -2 }, { 94, 10, -2 }, { -15, 10, -2 }, { -12, 10, -2 }, { 73, 10, -2 }, { 1, 10, -2 }, { 58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 634442, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1952, 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 { 1, 68, 27, 49, 57, 94, 4, 61, 26, 18, 81, 2, 56, 92, 7, 5, 63, 15, 91, 10, 6, 75, 90, 50, 20, 76, 65, 33, 86, 83, 78, 43, 46, 28, 29, 69, 66, 39, 62, 51, 12, 38, 30, 35, 8, 89, 54, 32, 70, 52, 21, 3, 77, 93, 17, 34, 55, 37, 79, 9, 42, 40, 74, 41, 16, 45, 14, 88, 60, 64, 31, 24, 72, 58, 80, 25, 22, 87, 47, 44, 67, 13, 85, 84, 36, 59, 23, 82, 73, 71, 19, 11, 53, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.53", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "9 0.14" } }, { 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 { 7, 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 { "4", "1 1 donor", "1 10 hydrophobe", "1 8 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 2 } }