PC-Compounds ::= { { id { id cid 23576 }, 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 }, element { s, o, n, n, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 6, 8, 10, 12, 5, 12, 13, 7, 12, 14, 6, 7, 27, 9, 28, 8, 29, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 18, 19, 20, 21, 42, 22, 43, 23, 44, 24, 45, 25, 46, 25, 47, 26, 48, 26, 49, 50, 51 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 8, below 29, 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 }, conformers { { x { { -5196, 10, -4 }, { 3328, 10, -4 }, { -11536, 10, -4 }, { 9603, 10, -4 }, { -11384, 10, -4 }, { -17694, 10, -4 }, { 3607, 10, -4 }, { 5899, 10, -4 }, { -29828, 10, -4 }, { -14272, 10, -4 }, { -24447, 10, -4 }, { 777, 10, -4 }, { -23536, 10, -4 }, { 23697, 10, -4 }, { -24153, 10, -4 }, { 32134, 10, -4 }, { -18649, 10, -4 }, { -30222, 10, -4 }, { 37008, 10, -4 }, { 34921, 10, -4 }, { -19223, 10, -4 }, { -30797, 10, -4 }, { 44828, 10, -4 }, { 42739, 10, -4 }, { -25297, 10, -4 }, { 47692, 10, -4 }, { -16308, 10, -4 }, { -20461, 10, -4 }, { 7271, 10, -4 }, { 3444, 10, -4 }, { 16145, 10, -4 }, { -36283, 10, -4 }, { -35908, 10, -4 }, { -19387, 10, -4 }, { -7359, 10, -4 }, { -32424, 10, -4 }, { -19746, 10, -4 }, { -23617, 10, -4 }, { -32342, 10, -4 }, { 26816, 10, -4 }, { 25135, 10, -4 }, { -13896, 10, -4 }, { -34534, 10, -4 }, { 34861, 10, -4 }, { 3112, 10, -3 }, { -14939, 10, -4 }, { -35525, 10, -4 }, { 48687, 10, -4 }, { 44969, 10, -4 }, { -25743, 10, -4 }, { 53779, 10, -4 } }, y { { 37933, 10, -4 }, { -817, 10, -3 }, { 583, 10, -4 }, { 8514, 10, -4 }, { 11743, 10, -4 }, { 24283, 10, -4 }, { 14061, 10, -4 }, { 2877, 10, -3 }, { 29504, 10, -4 }, { 47247, 10, -4 }, { 3787, 10, -3 }, { -63, 10, -3 }, { -699, 10, -3 }, { 9739, 10, -4 }, { -19752, 10, -4 }, { 702, 10, -4 }, { -31358, 10, -4 }, { -1973, 10, -3 }, { 5389, 10, -4 }, { -12188, 10, -4 }, { -43182, 10, -4 }, { -31553, 10, -4 }, { -2984, 10, -4 }, { -20561, 10, -4 }, { -4328, 10, -3 }, { -15959, 10, -4 }, { 8751, 10, -4 }, { 22554, 10, -4 }, { 7993, 10, -4 }, { 31031, 10, -4 }, { 32095, 10, -4 }, { 21401, 10, -4 }, { 3585, 10, -3 }, { 55436, 10, -4 }, { 51581, 10, -4 }, { 43466, 10, -4 }, { 31458, 10, -4 }, { -9379, 10, -4 }, { -743, 10, -4 }, { 20187, 10, -4 }, { 7069, 10, -4 }, { -31406, 10, -4 }, { -1065, 10, -3 }, { 15479, 10, -4 }, { -15885, 10, -4 }, { -52312, 10, -4 }, { -31629, 10, -4 }, { 601, 10, -4 }, { -30665, 10, -4 }, { -52486, 10, -4 }, { -22479, 10, -4 } }, z { { -5078, 10, -4 }, { -24207, 10, -4 }, { -8121, 10, -4 }, { -8707, 10, -4 }, { 1275, 10, -4 }, { -5096, 10, -4 }, { 3351, 10, -4 }, { 603, 10, -3 }, { 2582, 10, -4 }, { 7804, 10, -4 }, { 14058, 10, -4 }, { -14905, 10, -4 }, { -1099, 10, -3 }, { -11803, 10, -4 }, { -3026, 10, -4 }, { -3211, 10, -4 }, { -828, 10, -3 }, { 9454, 10, -4 }, { 8908, 10, -4 }, { -7535, 10, -4 }, { -902, 10, -4 }, { 16832, 10, -4 }, { 16865, 10, -4 }, { 423, 10, -4 }, { 11655, 10, -4 }, { 12624, 10, -4 }, { 10587, 10, -4 }, { -15559, 10, -4 }, { 11723, 10, -4 }, { 16446, 10, -4 }, { 425, 10, -3 }, { 6123, 10, -4 }, { -3995, 10, -4 }, { 2632, 10, -4 }, { 15077, 10, -4 }, { 19042, 10, -4 }, { 21599, 10, -4 }, { -21696, 10, -4 }, { -9106, 10, -4 }, { -10866, 10, -4 }, { -22347, 10, -4 }, { -18047, 10, -4 }, { 13576, 10, -4 }, { 12306, 10, -4 }, { -17015, 10, -4 }, { -4933, 10, -4 }, { 2661, 10, -3 }, { 26363, 10, -4 }, { -2879, 10, -4 }, { 174, 10, -2 }, { 1882, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00005C1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650193, 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 { 3127, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 18339909429533964896", "11070050 100 17409398090682057113", "11421498 54 17901690463501434804", "114674 6 17180248223528400626", "11578080 2 17463386658726946757", "12156800 1 15512300800989567250", "12160290 23 18058465234980513053", "12506688 2 18118682351560315350", "12553582 1 18196097865633821398", "12633257 1 17983035610927183827", "12788726 201 18263378004487071162", "13004483 165 18409450327507869675", "13140716 1 18267866266728081881", "13583140 156 17618218851010841023", "14178342 30 18336256843912435850", "14705955 166 17846205610233198697", "14844126 61 18336815421183040050", "14866123 147 18050001095564462450", "15475509 35 16959310132835893747", "15927050 60 17693097362436125255", "16728300 4 17317602076734195313", "17974551 9 17984400963945405250", "21033648 29 17836065785960651840", "21049683 118 17481107169287573089", "21703447 108 17259908941147729971", "21796203 349 17757855681040101898", "4058900 60 17332824746923418904", "463206 1 17827924254058933818", "5265222 85 17616273390156151158", "5309563 4 17979348995350971122", "5385378 56 17187287863905462857", "58807428 26 17835806296071702760", "59554788 281 18193277382206479789", "6004065 56 18198890595826509095", "6371380 46 17692807095977987306", "7097593 13 17763757876611446235", "79837 15 18194689155136472545", "9981440 41 17344324684755720150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52309, 10, -2 }, { 732, 10, -2 }, { 675, 10, -2 }, { 161, 10, -2 }, { 1048, 10, -2 }, { 17, 10, -2 }, { -11, 10, -2 }, { -433, 10, -2 }, { 312, 10, -2 }, { -906, 10, -2 }, { 234, 10, -2 }, { 2, 10, -1 }, { -43, 10, -2 }, { -3, 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 { 1123129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2915, 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, 92, 137, 36, 103, 115, 50, 133, 113, 41, 88, 93, 15, 91, 114, 23, 101, 40, 118, 105, 68, 108, 59, 62, 132, 21, 81, 90, 75, 136, 11, 34, 109, 95, 125, 121, 78, 134, 43, 97, 45, 82, 71, 35, 116, 70, 27, 67, 66, 74, 37, 84, 38, 127, 124, 102, 87, 117, 130, 79, 122, 119, 110, 100, 77, 94, 106, 28, 123, 31, 42, 61, 104, 60, 22, 99, 53, 135, 73, 52, 120, 131, 9, 14, 56, 54, 19, 8, 55, 107, 24, 129, 57, 126, 86, 32, 111, 33, 29, 69, 98, 63, 76, 10, 58, 96, 30, 6, 48, 89, 85, 44, 18, 25, 83, 20, 128, 7, 65, 16, 39, 51, 112, 26, 12, 46, 17, 47, 80, 5, 49, 13, 4, 64, 72, 2, 3 } } } } }, props { { 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 { 52, 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 { "6", "1 2 acceptor", "5 1 5 6 7 8 rings", "5 1 6 9 10 11 rings", "5 3 4 5 7 12 rings", "6 15 17 18 21 22 25 rings", "6 16 19 20 23 24 26 rings" } } }, count { heavy-atom 26, 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 1 } } }