PC-Compounds ::= { { id { id cid 5357 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 4, 5, 18, 22, 15, 19, 24, 8, 11, 13, 12, 15, 36, 9, 12, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 34, 35, 37, 38, 39, 16, 17, 19, 18, 40, 20, 21, 21, 41, 44, 23, 42, 43, 45, 46, 47, 48, 49, 50 }, order { double, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 12, below 25, 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 }, conformers { { x { { -42581, 10, -4 }, { 10605, 10, -4 }, { -5839, 10, -4 }, { -561, 10, -2 }, { -37431, 10, -4 }, { 46295, 10, -4 }, { 9696, 10, -4 }, { 32408, 10, -4 }, { 28285, 10, -4 }, { 41295, 10, -4 }, { 52222, 10, -4 }, { 23292, 10, -4 }, { 53774, 10, -4 }, { 68233, 10, -4 }, { 4347, 10, -4 }, { -9847, 10, -4 }, { -18291, 10, -4 }, { -31657, 10, -4 }, { -14207, 10, -4 }, { -36301, 10, -4 }, { -27576, 10, -4 }, { -41369, 10, -4 }, { -50322, 10, -4 }, { 1069, 10, -4 }, { 32041, 10, -4 }, { 21427, 10, -4 }, { 2332, 10, -3 }, { 42697, 10, -4 }, { 4125, 10, -3 }, { 61324, 10, -4 }, { 54479, 10, -4 }, { 23473, 10, -4 }, { 26462, 10, -4 }, { 53404, 10, -4 }, { 49343, 10, -4 }, { 4184, 10, -4 }, { 73169, 10, -4 }, { 69038, 10, -4 }, { 73898, 10, -4 }, { -14915, 10, -4 }, { -46652, 10, -4 }, { -30916, 10, -4 }, { -44207, 10, -4 }, { -31262, 10, -4 }, { -49449, 10, -4 }, { -60816, 10, -4 }, { -47624, 10, -4 }, { 7088, 10, -4 }, { 7737, 10, -4 }, { -6035, 10, -4 } }, y { { -12052, 10, -4 }, { 19796, 10, -4 }, { 33064, 10, -4 }, { -6695, 10, -4 }, { -20102, 10, -4 }, { -9133, 10, -4 }, { -3164, 10, -4 }, { -5283, 10, -4 }, { -15374, 10, -4 }, { -19679, 10, -4 }, { -11955, 10, -4 }, { -5955, 10, -4 }, { 1141, 10, -4 }, { -2901, 10, -4 }, { 9693, 10, -4 }, { 10951, 10, -4 }, { 283, 10, -4 }, { 127, 10, -3 }, { 22557, 10, -4 }, { 12902, 10, -4 }, { 23544, 10, -4 }, { -21979, 10, -4 }, { -34144, 10, -4 }, { 33213, 10, -4 }, { 4786, 10, -4 }, { -10868, 10, -4 }, { -24186, 10, -4 }, { -30481, 10, -4 }, { -17522, 10, -4 }, { -18, 10, -1 }, { -2746, 10, -4 }, { -15936, 10, -4 }, { 1206, 10, -4 }, { 10786, 10, -4 }, { 2674, 10, -4 }, { -10988, 10, -4 }, { 4219, 10, -4 }, { -12819, 10, -4 }, { -2907, 10, -4 }, { -872, 10, -3 }, { 13865, 10, -4 }, { -25015, 10, -4 }, { -15699, 10, -4 }, { 3257, 10, -3 }, { -40091, 10, -4 }, { -31269, 10, -4 }, { -40526, 10, -4 }, { 24156, 10, -4 }, { 41878, 10, -4 }, { 34157, 10, -4 } }, z { { -4867, 10, -4 }, { -10813, 10, -4 }, { 4867, 10, -4 }, { -5551, 10, -4 }, { -15859, 10, -4 }, { -1837, 10, -4 }, { -7596, 10, -4 }, { 1041, 10, -4 }, { 11778, 10, -4 }, { 18464, 10, -4 }, { 1126, 10, -3 }, { -11146, 10, -4 }, { -8983, 10, -4 }, { -10985, 10, -4 }, { -7713, 10, -4 }, { -3512, 10, -4 }, { -5877, 10, -4 }, { -2014, 10, -4 }, { 2553, 10, -4 }, { 4128, 10, -4 }, { 6412, 10, -4 }, { 9839, 10, -4 }, { 9071, 10, -4 }, { 17339, 10, -4 }, { 5452, 10, -4 }, { 19037, 10, -4 }, { 7533, 10, -4 }, { 17214, 10, -4 }, { 29196, 10, -4 }, { 10606, 10, -4 }, { 16793, 10, -4 }, { -15674, 10, -4 }, { -188, 10, -2 }, { -3761, 10, -4 }, { -18887, 10, -4 }, { -4234, 10, -4 }, { -17691, 10, -4 }, { -15565, 10, -4 }, { -1619, 10, -4 }, { -10905, 10, -4 }, { 7282, 10, -4 }, { 10959, 10, -4 }, { 18337, 10, -4 }, { 11212, 10, -4 }, { 18215, 10, -4 }, { 7873, 10, -4 }, { 596, 10, -4 }, { 1859, 10, -3 }, { 17455, 10, -4 }, { 25613, 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 "000014ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464552, 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 { 40624, 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 17842830028680847122", "10366900 7 17559379276160185536", "10906281 52 17915184520770357381", "11056379 131 18269844107768699092", "11265709 11 18413107273280689613", "11370993 144 16271375088716299255", "11578080 2 18115283645049826549", "12236239 1 18114745936502158212", "12293681 25 17318743743882719563", "12553582 1 18058179482590610455", "12596602 18 18334860498615376276", "12788726 201 18410576171490667874", "13140716 1 18341619217813372985", "13631057 29 18261397775418738178", "13782708 43 17131554943007459446", "14081887 123 18057034722886102704", "14341114 328 18336550391962925488", "14787075 74 18335142012051691580", "14844126 61 18341603790253909595", "15021287 119 12823294585729330306", "15250474 111 18041834009372244130", "15927050 60 17478610565344505908", "17138139 8 17895755235110191778", "18222031 100 18130494310181887790", "18927931 339 18273779345862834023", "19377110 9 18260540096852176546", "20511986 3 17968648324724717540", "20567600 70 18263082265702593435", "20775530 9 18189048866903238055", "21033648 29 16486681472741620458", "21054139 6 17967537887391379726", "21065198 48 18189053110409567078", "21796203 349 17981357734412682987", "2297311 6 18060426781162531084", "23366157 5 18264771154603256405", "23557571 272 17774448182843356804", "23559900 14 18188765184487189885", "25147074 1 18337972150412956573", "2838139 119 9727636068482490267", "335352 9 18413387623688222989", "339767 52 18335411362014316615", "4015057 19 15936705838554703772", "439807 62 17604716702562375515", "5104073 3 18342740732009974257", "5283173 99 11026096676395084686", "5486654 36 18336276721041797851", "57724786 102 14117224114533985722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46432, 10, -2 }, { 137, 10, -1 }, { 355, 10, -2 }, { 147, 10, -2 }, { 1139, 10, -2 }, { 115, 10, -2 }, { 3, 10, -1 }, { -1071, 10, -2 }, { -98, 10, -2 }, { -426, 10, -2 }, { 188, 10, -2 }, { 92, 10, -2 }, { -21, 10, -2 }, { -106, 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 { 944398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2721, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 128, 109, 11, 26, 102, 16, 130, 127, 97, 57, 73, 115, 88, 96, 3, 23, 39, 55, 85, 64, 103, 18, 118, 72, 99, 95, 125, 44, 111, 78, 106, 29, 107, 93, 82, 77, 76, 94, 86, 6, 15, 91, 92, 20, 89, 45, 124, 2, 117, 68, 59, 90, 53, 104, 40, 120, 4, 112, 75, 80, 42, 19, 51, 37, 13, 87, 12, 25, 17, 79, 71, 54, 21, 126, 27, 14, 66, 5, 123, 48, 9, 116, 24, 22, 65, 32, 10, 60, 7, 81, 31, 49, 8, 108, 61, 110, 28, 100, 41, 119, 131, 38, 46, 83, 30, 36, 70, 122, 105, 69, 35, 58, 114, 101, 98, 56, 84, 129, 67, 52, 47, 121, 63, 43, 33, 113, 34, 62, 74, 50 } } } } }, 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 1.2", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.01", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.11", "24 0.28", "3 -0.36", "36 0.37", "4 -0.65", "40 0.15", "41 0.15", "44 0.15", "5 -0.65", "6 -0.81", "7 -0.73", "8 0.27" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 6 8 9 10 11 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }