PC-Compounds ::= { { id { id cid 24891967 }, 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 { s, o, o, o, o, n, n, 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, 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, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 16, 22, 14, 19, 25, 23, 31, 14, 15, 16, 10, 13, 33, 11, 16, 23, 24, 44, 11, 14, 12, 13, 17, 18, 19, 34, 35, 20, 36, 21, 37, 38, 39, 21, 40, 41, 23, 42, 43, 26, 27, 45, 46, 47, 29, 48, 30, 49, 29, 30, 31, 50, 51, 32, 52, 53, 54 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -22181, 10, -4 }, { -17871, 10, -4 }, { -43584, 10, -4 }, { 6997, 10, -4 }, { 61277, 10, -4 }, { -19546, 10, -4 }, { -16362, 10, -4 }, { -197, 10, -2 }, { 12312, 10, -4 }, { -17676, 10, -4 }, { -18283, 10, -4 }, { -17336, 10, -4 }, { -16122, 10, -4 }, { -18337, 10, -4 }, { -20013, 10, -4 }, { -20315, 10, -4 }, { -17381, 10, -4 }, { -14939, 10, -4 }, { -33633, 10, -4 }, { -16205, 10, -4 }, { -15003, 10, -4 }, { -7111, 10, -4 }, { 4803, 10, -4 }, { 24048, 10, -4 }, { -56559, 10, -4 }, { 30373, 10, -4 }, { 29294, 10, -4 }, { 47191, 10, -4 }, { 41944, 10, -4 }, { 40866, 10, -4 }, { 59252, 10, -4 }, { 69799, 10, -4 }, { -1566, 10, -3 }, { -12656, 10, -4 }, { -16984, 10, -4 }, { -18307, 10, -4 }, { -14006, 10, -4 }, { -35903, 10, -4 }, { -33678, 10, -4 }, { -16229, 10, -4 }, { -14101, 10, -4 }, { -7457, 10, -4 }, { -6295, 10, -4 }, { 9167, 10, -4 }, { -59139, 10, -4 }, { -57108, 10, -4 }, { -63764, 10, -4 }, { 26366, 10, -4 }, { 24969, 10, -4 }, { 46589, 10, -4 }, { 44837, 10, -4 }, { 67535, 10, -4 }, { 70227, 10, -4 }, { 79618, 10, -4 } }, y { { 22821, 10, -4 }, { 5416, 10, -4 }, { 28624, 10, -4 }, { 32123, 10, -4 }, { 6536, 10, -4 }, { 1327, 10, -3 }, { -21879, 10, -4 }, { -2264, 10, -4 }, { 9821, 10, -4 }, { -9807, 10, -4 }, { -12283, 10, -4 }, { -26178, 10, -4 }, { -3205, 10, -3 }, { 3323, 10, -4 }, { 2739, 10, -3 }, { 9786, 10, -4 }, { -34474, 10, -4 }, { -4588, 10, -3 }, { 31215, 10, -4 }, { -4832, 10, -3 }, { -53911, 10, -4 }, { 20085, 10, -4 }, { 21498, 10, -4 }, { 7529, 10, -4 }, { 32004, 10, -4 }, { -4893, 10, -4 }, { 17696, 10, -4 }, { 3019, 10, -4 }, { -7147, 10, -4 }, { 1544, 10, -3 }, { 661, 10, -4 }, { -917, 10, -3 }, { -2321, 10, -3 }, { 28766, 10, -4 }, { 34252, 10, -4 }, { -30259, 10, -4 }, { -50256, 10, -4 }, { 25449, 10, -4 }, { 41864, 10, -4 }, { -5478, 10, -3 }, { -64694, 10, -4 }, { 10351, 10, -4 }, { 27725, 10, -4 }, { 185, 10, -3 }, { 25996, 10, -4 }, { 42661, 10, -4 }, { 29854, 10, -4 }, { -12909, 10, -4 }, { 27556, 10, -4 }, { -16956, 10, -4 }, { 23484, 10, -4 }, { -19175, 10, -4 }, { -9219, 10, -4 }, { -6017, 10, -4 } }, z { { 19003, 10, -4 }, { -28592, 10, -4 }, { -6037, 10, -4 }, { 13509, 10, -4 }, { -22443, 10, -4 }, { -6474, 10, -4 }, { -17097, 10, -4 }, { 12248, 10, -4 }, { 18631, 10, -4 }, { -10797, 10, -4 }, { 2638, 10, -4 }, { 4916, 10, -4 }, { -774, 10, -3 }, { -16504, 10, -4 }, { -1036, 10, -3 }, { 7284, 10, -4 }, { 16296, 10, -4 }, { -9518, 10, -4 }, { -15855, 10, -4 }, { 14632, 10, -4 }, { 1924, 10, -4 }, { 28501, 10, -4 }, { 1927, 10, -3 }, { 11056, 10, -4 }, { -10746, 10, -4 }, { 11582, 10, -4 }, { 3075, 10, -4 }, { -3855, 10, -4 }, { 4127, 10, -4 }, { -4379, 10, -4 }, { -11629, 10, -4 }, { -6665, 10, -4 }, { -27093, 10, -4 }, { -18389, 10, -4 }, { -2456, 10, -4 }, { 26264, 10, -4 }, { -19401, 10, -4 }, { -24896, 10, -4 }, { -18454, 10, -4 }, { 23372, 10, -4 }, { 877, 10, -4 }, { 33477, 10, -4 }, { 36297, 10, -4 }, { 24115, 10, -4 }, { -19521, 10, -4 }, { -13169, 10, -4 }, { -2809, 10, -4 }, { 17734, 10, -4 }, { 2141, 10, -4 }, { 4622, 10, -4 }, { -10518, 10, -4 }, { -1043, 10, -3 }, { 426, 10, -3 }, { -10323, 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 "017BD23F00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863023, 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 { 56028, 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 { "10764073 3 17986133979065098307", "107951 10 18338796719450218863", "10928967 22 17558282179069265990", "11285246 1 18055882559702710117", "11578080 2 17831876655428049481", "11607047 403 17387420030627731995", "11621639 254 17174373422012558380", "12156800 1 17048301145884333170", "12522641 126 17975669733598299655", "12788726 201 18044634602958641611", "13135754 10 17342137897898950538", "13257819 37 18335135354831400941", "133893 2 17477485301161343097", "14114211 68 18195524788506082325", "14251757 5 18411986866652550394", "17809404 112 17416382433644462456", "20775530 9 17977103788476187218", "22440779 20 17825968175659505163", "23428019 142 18340764858771500502", "23466295 7 18269285706317220794", "3383291 50 17561081388821307815", "3737641 26 17695359457312448378", "4015057 19 16844995867226744352", "404807 14 17773036577428411575", "4058900 60 18121788227243502161", "44802255 64 18187938222529944012", "484985 159 18271821128581104938", "5265222 85 18408604738394271765", "563151 40 18340764863266505895", "58260988 521 18337411365628850857", "58260988 587 17829613856007686477", "58260988 647 17343769659365679039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61899, 10, -2 }, { 1056, 10, -2 }, { 643, 10, -2 }, { 24, 10, -1 }, { 2155, 10, -2 }, { 897, 10, -2 }, { -23, 10, -2 }, { -538, 10, -2 }, { 634, 10, -2 }, { -966, 10, -2 }, { -78, 10, -2 }, { -73, 10, -2 }, { -112, 10, -2 }, { 149, 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 { 133316, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3434, 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 { 8, 70, 48, 12, 44, 112, 62, 75, 91, 98, 99, 34, 27, 76, 59, 93, 107, 77, 72, 53, 46, 102, 108, 84, 103, 69, 95, 49, 123, 118, 81, 57, 10, 37, 78, 47, 115, 41, 111, 86, 50, 58, 7, 94, 20, 124, 63, 97, 21, 119, 24, 65, 68, 13, 23, 3, 89, 109, 100, 114, 120, 2, 83, 79, 45, 74, 25, 26, 4, 54, 1, 52, 96, 113, 61, 101, 40, 15, 67, 110, 106, 104, 22, 55, 51, 5, 105, 14, 87, 35, 32, 29, 116, 122, 16, 18, 64, 88, 80, 92, 39, 19, 6, 117, 71, 73, 82, 42, 9, 36, 30, 60, 56, 17, 28, 90, 66, 121, 33, 31, 43, 85, 38, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.37", "10 -0.24", "11 0.12", "13 -0.15", "14 0.71", "15 0.3", "16 0.65", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.29", "23 0.57", "24 0.12", "25 0.28", "26 -0.15", "27 -0.15", "28 0.09", "29 -0.15", "3 -0.56", "30 -0.15", "31 0.42", "32 0.06", "33 0.27", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "44 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.42", "7 0.03", "8 -0.57", "9 -0.55" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "5 7 10 11 12 13 rings", "6 12 13 17 18 20 21 rings", "6 24 26 27 28 29 30 rings", "6 6 8 10 11 14 16 rings" } } }, count { heavy-atom 32, 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 18 } } }