PC-Compounds ::= { { id { id cid 68103163 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24 }, aid2 { 10, 23, 18, 53, 21, 24, 5, 8, 9, 11, 6, 12, 25, 13, 16, 17, 8, 10, 14, 26, 27, 28, 10, 29, 30, 18, 15, 31, 32, 14, 33, 34, 15, 19, 35, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 45, 46, 21, 22, 21, 47, 48, 24, 49, 50, 51, 52, 54 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 12, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 8, top 14, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 7, bottom 9, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 19, bottom 15, below 35, parity counterclockwise, 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 }, conformers { { x { { -43272, 10, -4 }, { -53648, 10, -4 }, { 53989, 10, -4 }, { -10626, 10, -4 }, { -2736, 10, -4 }, { 12287, 10, -4 }, { -27461, 10, -4 }, { -16378, 10, -4 }, { -23774, 10, -4 }, { -34866, 10, -4 }, { -2285, 10, -4 }, { -11123, 10, -4 }, { 19124, 10, -4 }, { -20948, 10, -4 }, { 11898, 10, -4 }, { 20085, 10, -4 }, { 13413, 10, -4 }, { -43873, 10, -4 }, { 3387, 10, -3 }, { 35253, 10, -4 }, { 40744, 10, -4 }, { 43647, 10, -4 }, { -49006, 10, -4 }, { 55687, 10, -4 }, { -1774, 10, -4 }, { -33914, 10, -4 }, { -9298, 10, -4 }, { -20601, 10, -4 }, { -22554, 10, -4 }, { -25469, 10, -4 }, { -735, 10, -3 }, { -1591, 10, -4 }, { -16877, 10, -4 }, { -486, 10, -3 }, { 18198, 10, -4 }, { -15594, 10, -4 }, { -28643, 10, -4 }, { 11758, 10, -4 }, { 1711, 10, -3 }, { 15703, 10, -4 }, { 18947, 10, -4 }, { 9758, 10, -4 }, { 7971, 10, -4 }, { 23748, 10, -4 }, { -49124, 10, -4 }, { -38277, 10, -4 }, { 36827, 10, -4 }, { 40445, 10, -4 }, { 42224, 10, -4 }, { -5974, 10, -3 }, { -45067, 10, -4 }, { -47988, 10, -4 }, { -59139, 10, -4 }, { 6585, 10, -3 } }, y { { 12111, 10, -4 }, { -13236, 10, -4 }, { -3795, 10, -4 }, { 7044, 10, -4 }, { -5872, 10, -4 }, { -6768, 10, -4 }, { -4548, 10, -4 }, { 5745, 10, -4 }, { 8072, 10, -4 }, { 1497, 10, -4 }, { 19849, 10, -4 }, { -18701, 10, -4 }, { 7094, 10, -4 }, { -18226, 10, -4 }, { 18825, 10, -4 }, { -17816, 10, -4 }, { -10469, 10, -4 }, { -7954, 10, -4 }, { 6457, 10, -4 }, { -18815, 10, -4 }, { -5393, 10, -4 }, { 16151, 10, -4 }, { 19314, 10, -4 }, { 9431, 10, -4 }, { -5086, 10, -4 }, { -4982, 10, -4 }, { 2589, 10, -4 }, { 15276, 10, -4 }, { 3089, 10, -4 }, { 18679, 10, -4 }, { 28372, 10, -4 }, { 22291, 10, -4 }, { -2051, 10, -3 }, { -27607, 10, -4 }, { 8623, 10, -4 }, { -21082, 10, -4 }, { -25905, 10, -4 }, { 17944, 10, -4 }, { 28221, 10, -4 }, { -27738, 10, -4 }, { -15569, 10, -4 }, { -2626, 10, -4 }, { -19681, 10, -4 }, { -12209, 10, -4 }, { -3261, 10, -4 }, { -16337, 10, -4 }, { -25308, 10, -4 }, { -2341, 10, -3 }, { 26716, 10, -4 }, { 17141, 10, -4 }, { 17571, 10, -4 }, { 29988, 10, -4 }, { -19382, 10, -4 }, { 12479, 10, -4 } }, z { { -3943, 10, -4 }, { -52, 10, -4 }, { 357, 10, -4 }, { 871, 10, -4 }, { 5208, 10, -4 }, { 305, 10, -4 }, { -11183, 10, -4 }, { -13321, 10, -4 }, { 9382, 10, -4 }, { 899, 10, -4 }, { 2541, 10, -4 }, { 2911, 10, -4 }, { 3554, 10, -4 }, { -8837, 10, -4 }, { -3013, 10, -4 }, { 857, 10, -3 }, { -1469, 10, -3 }, { 8738, 10, -4 }, { 1219, 10, -4 }, { 5493, 10, -4 }, { 263, 10, -3 }, { -2004, 10, -4 }, { 6804, 10, -4 }, { -244, 10, -3 }, { 16162, 10, -4 }, { -20035, 10, -4 }, { -20944, 10, -4 }, { -1677, 10, -3 }, { 19069, 10, -4 }, { 11488, 10, -4 }, { -2161, 10, -4 }, { 13232, 10, -4 }, { 12073, 10, -4 }, { 1881, 10, -4 }, { 14437, 10, -4 }, { -17979, 10, -4 }, { -7425, 10, -4 }, { -13925, 10, -4 }, { -794, 10, -4 }, { 7071, 10, -4 }, { 19268, 10, -4 }, { -21296, 10, -4 }, { -16954, 10, -4 }, { -17832, 10, -4 }, { 17097, 10, -4 }, { 12954, 10, -4 }, { -3194, 10, -4 }, { 13972, 10, -4 }, { -3761, 10, -4 }, { 7003, 10, -4 }, { 16862, 10, -4 }, { 4595, 10, -4 }, { 5107, 10, -4 }, { -4468, 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 "040F2BFB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1047487, 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 { 40722, 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 { "10062212 137 18272644688153528247", "10366900 7 17167860885053359897", "10616163 171 18343018934522272286", "10863032 1 18341325673440191422", "10906281 52 18270418125689253096", "11578080 2 13264124037453351252", "12107183 9 17762619486438066946", "12236239 1 18272089392106180248", "12403814 3 17822004315865964101", "12553582 1 18340474634524252160", "12633257 1 18261098661285558778", "12788726 201 17703514281130717448", "128620 24 18260546719137897646", "13140716 1 18193840572614941216", "13224815 77 18187362125671060234", "13583140 156 18113614599726030807", "14294032 229 17131554930750492905", "14341114 176 18335991917317778555", "14787075 74 18114181968641617834", "14790565 3 18411423873312145457", "15196674 1 18409729543057313354", "15209289 33 18334011726561279219", "15788980 27 18201999928087124974", "1601671 61 18060701680438692744", "16945 1 18263343923620864540", "17349148 13 18131351924961847165", "17492 89 18265048033817105018", "1813 80 17095244713312266564", "200 152 18413668023756992769", "21033648 29 17531230769245821268", "21267235 1 18410863165721802330", "21304253 335 18408892806230021956", "21421861 104 17969494906171544330", "23402539 116 18342734109191125516", "23559900 14 18058453110614949078", "296302 2 18187082845116578704", "335352 9 18411699855415776076", "34797466 226 16845298306080938792", "34934 24 18411697682072438784", "350125 39 18411701019789606969", "3545911 37 18408042935829432258", "3680242 22 18260542282726792906", "4325135 7 18409166644912752343", "4340502 62 17023193690801076977", "474 4 18041282162077561268", "5104073 3 18335699425164411370", "542803 24 18272652341848565960", "59755656 215 18200602402260063606", "59755656 520 17095242536492179154", "633830 44 18409728504371514734", "7495541 125 12324542933861729509", "8272917 22 18338235964763343790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 108, 10, -1 }, { 216, 10, -2 }, { 104, 10, -2 }, { 173, 10, -2 }, { 1, 10, -2 }, { -21, 10, -2 }, { 157, 10, -2 }, { 93, 10, -2 }, { -15, 10, -2 }, { 14, 10, -2 }, { -42, 10, -2 }, { -17, 10, -2 }, { -63, 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 { 1044849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 258, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.56", "10 0.28", "13 0.18", "18 0.28", "19 -0.18", "2 -0.68", "20 0.18", "21 -0.04", "22 -0.15", "23 0.28", "24 -0.01", "3 -0.28", "49 0.15", "53 0.4", "54 0.15" } }, { 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 { 38, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "5 3 19 21 22 24 rings", "6 4 5 6 11 13 15 rings", "6 6 13 16 19 20 21 rings", "8 4 5 7 8 9 10 12 14 rings" } } }, count { heavy-atom 24, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }