PC-Compounds ::= { { id { id cid 4252402 }, 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 }, element { s, s, o, o, o, 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, 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, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 5, 6, 8, 31, 31, 34, 18, 20, 12, 13, 15, 17, 48, 10, 11, 14, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 44, 45, 17, 18, 21, 22, 20, 19, 23, 24, 23, 25, 46, 26, 47, 27, 29, 49, 28, 50, 28, 51, 30, 52, 53, 30, 54, 55, 32, 33, 56, 34, 57, 58 }, order { double, double, single, single, single, single, double, double, 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, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 9543, 10, -4 }, { -14142, 10, -4 }, { 25358, 10, -4 }, { 3728, 10, -3 }, { 1552, 10, -3 }, { 13234, 10, -4 }, { 4559, 10, -4 }, { 10522, 10, -4 }, { -23432, 10, -4 }, { -182, 10, -2 }, { -1239, 10, -3 }, { -5391, 10, -4 }, { 314, 10, -4 }, { -35832, 10, -4 }, { 17215, 10, -4 }, { -48149, 10, -4 }, { 20797, 10, -4 }, { 2803, 10, -3 }, { 42098, 10, -4 }, { 34682, 10, -4 }, { -51736, 10, -4 }, { -55783, 10, -4 }, { 45319, 10, -4 }, { 52315, 10, -4 }, { -63162, 10, -4 }, { -67208, 10, -4 }, { 58699, 10, -4 }, { -70897, 10, -4 }, { 65645, 10, -4 }, { 68831, 10, -4 }, { -7812, 10, -4 }, { -1677, 10, -3 }, { -29541, 10, -4 }, { -29515, 10, -4 }, { -25981, 10, -4 }, { -25599, 10, -4 }, { -16623, 10, -4 }, { -10081, 10, -4 }, { -15843, 10, -4 }, { -7538, 10, -4 }, { -1684, 10, -4 }, { 8079, 10, -4 }, { -1503, 10, -4 }, { -34472, 10, -4 }, { -37494, 10, -4 }, { -45862, 10, -4 }, { -5299, 10, -3 }, { 1631, 10, -4 }, { 5011, 10, -3 }, { -66046, 10, -4 }, { -73228, 10, -4 }, { 61421, 10, -4 }, { -79796, 10, -4 }, { 73547, 10, -4 }, { 79213, 10, -4 }, { -14554, 10, -4 }, { -38306, 10, -4 }, { -37795, 10, -4 } }, y { { 26384, 10, -4 }, { 3642, 10, -3 }, { -30083, 10, -4 }, { 19622, 10, -4 }, { 3752, 10, -3 }, { 23233, 10, -4 }, { -14131, 10, -4 }, { 12242, 10, -4 }, { -17173, 10, -4 }, { -5277, 10, -4 }, { -22446, 10, -4 }, { -8901, 10, -4 }, { -25769, 10, -4 }, { -13239, 10, -4 }, { -9084, 10, -4 }, { -13009, 10, -4 }, { 3244, 10, -4 }, { -18664, 10, -4 }, { -14163, 10, -4 }, { 8212, 10, -4 }, { -1277, 10, -4 }, { -24529, 10, -4 }, { -1221, 10, -4 }, { -23039, 10, -4 }, { -1062, 10, -4 }, { -24315, 10, -4 }, { 2872, 10, -4 }, { -12581, 10, -4 }, { -18941, 10, -4 }, { -6009, 10, -4 }, { 30829, 10, -4 }, { 30554, 10, -4 }, { 35135, 10, -4 }, { 38647, 10, -4 }, { -25286, 10, -4 }, { -217, 10, -3 }, { 3265, 10, -4 }, { -14892, 10, -4 }, { -3141, 10, -3 }, { -16564, 10, -4 }, { -162, 10, -4 }, { -28869, 10, -4 }, { -34229, 10, -4 }, { -3528, 10, -4 }, { -204, 10, -2 }, { 779, 10, -3 }, { -33729, 10, -4 }, { 7749, 10, -4 }, { -33181, 10, -4 }, { 8082, 10, -4 }, { -33286, 10, -4 }, { 12907, 10, -4 }, { -12413, 10, -4 }, { -25846, 10, -4 }, { -2839, 10, -4 }, { 27271, 10, -4 }, { 35797, 10, -4 }, { 42401, 10, -4 } }, z { { -1491, 10, -4 }, { 12404, 10, -4 }, { -7097, 10, -4 }, { 862, 10, -3 }, { 5618, 10, -4 }, { -15158, 10, -4 }, { -316, 10, -4 }, { 7921, 10, -4 }, { 6005, 10, -4 }, { -2178, 10, -4 }, { 15285, 10, -4 }, { -9681, 10, -4 }, { 747, 10, -3 }, { 13997, 10, -4 }, { 438, 10, -4 }, { 5368, 10, -4 }, { 4268, 10, -4 }, { -3477, 10, -4 }, { -2903, 10, -4 }, { 5009, 10, -4 }, { -1138, 10, -4 }, { 402, 10, -3 }, { 1188, 10, -4 }, { -6513, 10, -4 }, { -9137, 10, -4 }, { -3981, 10, -4 }, { 1678, 10, -4 }, { -10558, 10, -4 }, { -6016, 10, -4 }, { -1929, 10, -4 }, { -2326, 10, -4 }, { -12471, 10, -4 }, { -8119, 10, -4 }, { 52, 10, -2 }, { -964, 10, -4 }, { -9623, 10, -4 }, { 4442, 10, -4 }, { 22912, 10, -4 }, { 20567, 10, -4 }, { -17234, 10, -4 }, { -15139, 10, -4 }, { 1457, 10, -3 }, { 731, 10, -4 }, { 18937, 10, -4 }, { 2216, 10, -3 }, { -29, 10, -4 }, { 9077, 10, -4 }, { 10314, 10, -4 }, { -9737, 10, -4 }, { -14239, 10, -4 }, { -5093, 10, -4 }, { 4833, 10, -4 }, { -16783, 10, -4 }, { -8821, 10, -4 }, { -155, 10, -3 }, { -2254, 10, -3 }, { -14432, 10, -4 }, { 11048, 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 "0040E2F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937647, 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 { 55864, 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 { "10050765 1 18122626050988429982", "11828532 37 17970074538105523051", "12107698 1 18411417293427249950", "12156800 1 18051164456101857877", "12166972 35 18130791208803013427", "12293681 4 18188219787321458835", "12645989 146 18341897419597970207", "12788726 201 18334009471582013131", "13140716 1 17976536431922600448", "13402501 40 18334571382527822993", "13811026 1 18411973685118493641", "14028597 1 17677032586973506250", "140371 6 18261689132956980294", "14040221 97 17825101760777139748", "14068700 675 18410011039809976173", "14681490 219 18410289207920123747", "14725015 67 18334842935702832088", "14931854 50 18188757367857539325", "15131766 46 15911047725187082496", "15351339 4 18115295666688953723", "15419008 47 18040711502963708407", "15849732 13 18060420239595354854", "15927050 60 17977666407732632673", "15968369 153 18058426777811572456", "16090146 7 17168725062786519338", "18365409 1 18120661232231217541", "18608769 82 18340484465535685080", "18681886 176 18341606075335247395", "20642791 13 18338521837147885286", "20721686 56 18336828700989550441", "21133410 90 17203319006100946545", "21236236 1 18338801100285237696", "21344244 246 18052531364753178111", "21360443 126 18189049789872996212", "221357 26 18411980256592653098", "23559900 14 18339359785853547443", "244849 19 17631145555535835144", "249057 3 18341610460781576231", "283562 15 18335422318491602803", "350125 39 18411985736986786080", "354706 132 17970635073838366804", "4144715 1 18044661034519762539", "4340502 62 9511468822639333002", "437815 12 18409448115678612309", "469060 322 17313951805250999165", "46939830 39 17240486939767488157", "484989 97 18341332202623736300", "5171179 24 18343294881543958769", "59755656 215 18334292063235012874", "6004065 56 18340203119656244435", "6376802 137 18202850941645419497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67396, 10, -2 }, { 1588, 10, -2 }, { 503, 10, -2 }, { 115, 10, -2 }, { 181, 10, -2 }, { 525, 10, -2 }, { -6, 10, -2 }, { -1252, 10, -2 }, { 339, 10, -2 }, { 31, 10, -1 }, { -26, 10, -2 }, { 69, 10, -2 }, { 16, 10, -2 }, { 105, 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 { 1454863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3688, 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, 51, 124, 129, 110, 83, 52, 20, 81, 77, 57, 68, 113, 73, 69, 7, 53, 55, 118, 64, 2, 28, 58, 18, 45, 90, 94, 106, 87, 35, 11, 93, 50, 5, 22, 99, 56, 91, 66, 76, 40, 4, 101, 17, 59, 80, 54, 127, 96, 114, 39, 123, 41, 70, 120, 48, 62, 107, 16, 33, 49, 104, 84, 14, 103, 43, 79, 86, 121, 60, 19, 115, 128, 25, 97, 38, 116, 111, 92, 74, 117, 46, 42, 125, 98, 24, 126, 109, 105, 27, 122, 34, 89, 67, 75, 6, 102, 108, 9, 95, 63, 36, 15, 85, 3, 65, 44, 100, 31, 32, 71, 47, 61, 119, 8, 23, 26, 12, 78, 10, 88, 72, 37, 21, 82, 30, 29, 13, 112, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.5", "12 0.37", "13 0.37", "14 0.14", "15 0.11", "16 -0.14", "17 0.21", "18 0.47", "19 0.09", "2 -0.08", "20 0.47", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.02", "32 -0.15", "33 -0.15", "34 -0.11", "4 -0.57", "46 0.15", "47 0.15", "48 0.42", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.65", "7 -0.84", "8 -0.75" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 2 31 32 33 34 rings", "6 15 17 18 19 20 23 rings", "6 16 21 22 25 26 28 rings", "6 19 23 24 27 29 30 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }