PC-Compounds ::= { { id { id cid 3086516 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 16, 16, 17, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 19, 7, 20, 8, 15, 16, 14, 15, 15, 17, 18, 20, 18, 9, 13, 10, 22, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 17, 30, 18, 31, 32, 33, 21, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 37367, 10, -4 }, { -51191, 10, -4 }, { 4971, 10, -4 }, { 1449, 10, -3 }, { -9273, 10, -4 }, { -37523, 10, -4 }, { -38155, 10, -4 }, { 17457, 10, -4 }, { 18197, 10, -4 }, { 32175, 10, -4 }, { 42959, 10, -4 }, { 42553, 10, -4 }, { 28596, 10, -4 }, { 25914, 10, -4 }, { 3504, 10, -4 }, { -7691, 10, -4 }, { -16215, 10, -4 }, { -30658, 10, -4 }, { 3483, 10, -3 }, { -49916, 10, -4 }, { -62391, 10, -4 }, { 11247, 10, -4 }, { 15062, 10, -4 }, { 34004, 10, -4 }, { 32692, 10, -4 }, { 41482, 10, -4 }, { 52853, 10, -4 }, { 48588, 10, -4 }, { 47214, 10, -4 }, { -949, 10, -3 }, { 29504, 10, -4 }, { 29551, 10, -4 }, { 44524, 10, -4 }, { -68308, 10, -4 }, { -60286, 10, -4 }, { -68401, 10, -4 } }, y { { -19847, 10, -4 }, { -8128, 10, -4 }, { 3198, 10, -4 }, { -18753, 10, -4 }, { -14006, 10, -4 }, { 9617, 10, -4 }, { -13252, 10, -4 }, { 9528, 10, -4 }, { 24604, 10, -4 }, { 29985, 10, -4 }, { 22272, 10, -4 }, { 7386, 10, -4 }, { 1926, 10, -4 }, { -12686, 10, -4 }, { -10665, 10, -4 }, { 8526, 10, -4 }, { -2226, 10, -4 }, { -2181, 10, -4 }, { -33855, 10, -4 }, { 5401, 10, -4 }, { 13155, 10, -4 }, { 2869, 10, -3 }, { 28381, 10, -4 }, { 29207, 10, -4 }, { 40631, 10, -4 }, { 23544, 10, -4 }, { 2635, 10, -3 }, { 1952, 10, -4 }, { 5843, 10, -4 }, { 19192, 10, -4 }, { -36897, 10, -4 }, { -37048, 10, -4 }, { -38939, 10, -4 }, { 10826, 10, -4 }, { 23892, 10, -4 }, { 10879, 10, -4 } }, z { { -226, 10, -4 }, { 137, 10, -4 }, { -127, 10, -4 }, { -151, 10, -4 }, { -68, 10, -4 }, { 131, 10, -4 }, { 53, 10, -4 }, { -139, 10, -4 }, { -334, 10, -4 }, { -3562, 10, -4 }, { 3956, 10, -4 }, { 435, 10, -4 }, { 8, 10, -4 }, { -103, 10, -4 }, { -105, 10, -4 }, { -43, 10, -4 }, { -24, 10, -4 }, { 59, 10, -4 }, { -334, 10, -4 }, { 175, 10, -4 }, { 264, 10, -4 }, { -7768, 10, -4 }, { 9481, 10, -4 }, { -14356, 10, -4 }, { -1014, 10, -4 }, { 14757, 10, -4 }, { 1595, 10, -4 }, { 7796, 10, -4 }, { -9374, 10, -4 }, { 23, 10, -4 }, { -9412, 10, -4 }, { 872, 10, -3 }, { -402, 10, -4 }, { 9166, 10, -4 }, { 286, 10, -4 }, { -859, 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 "002F18B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 291275, 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 { 30599, 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 { "10411042 1 18050286964878305158", "10595046 47 18342454889868674333", "10693767 8 18130795517119948542", "10967382 1 18410574020139034404", "11405975 8 18410859837364708907", "11471102 20 18410572877086864078", "11578080 2 13697027074992264828", "12107183 9 17909837535462532993", "12236239 1 17846498145077580557", "12293681 160 17700429241146968392", "12403259 226 18190174590331118148", "12403259 415 17968091980905699477", "12644460 14 18334858320613231434", "12730499 353 18337120062965210626", "12788726 201 17346328063713967321", "13009979 54 17701830877726730594", "13140716 1 18194111052976254752", "13167372 99 18200317598721115313", "13167823 11 18342173384595551767", "13675066 3 18040441001364603321", "13785724 45 17766849329203908423", "138480 1 18266459815631989710", "13878862 14 18265028298779880069", "13955234 65 18411700993587339018", "14341114 176 18409736132180840537", "14528608 73 18341612663408104997", "14790565 3 17976264861088590780", "15196674 1 18411136939996088099", "15250474 111 18200860881629197143", "15442244 35 18268433438486818160", "15475509 35 16660916682538676986", "15536298 74 18413389834430211486", "17492 89 18411420622460096443", "17844677 252 18339651049139248929", "18186145 218 17748823003996863439", "19784866 9 18340766039528680984", "20157964 124 18411133641540274253", "20612939 158 18411420583751922197", "20645477 70 18412826858754901110", "20832881 197 18043815285980035059", "21033648 29 17313096420392463677", "21065198 57 18409168801313395435", "21120745 212 16237837570245394603", "21267235 1 18340212869047234094", "21421861 104 18114167602376725322", "21452121 103 18409442596550847528", "21478907 32 17761493586890634298", "221490 88 18335991929738911411", "22182313 1 17823120277007753941", "22289505 5 18411417285016864892", "23402655 69 18272368694024598517", "23559900 14 18411980234848953850", "245318 6 16955642122794932469", "29717793 49 17916864621781388583", "3071541 37 18336270123834971828", "335352 9 18410856581953364020", "33824 294 18409729595150756856", "3421961 26 18339077082505328442", "34934 24 18271520996165772172", "350125 39 18410013191514757804", "3545911 37 18409731785468280009", "4073 2 18114187483886242635", "4214541 1 18410575076848552353", "42630746 31 18413106182247927708", "474 4 18336547230286883288", "5104073 3 18335424565123203675", "543358 83 18412831274049508736", "59755656 215 18410015438072667788", "633830 44 18334006195012861763", "6443956 14 18265337209674919518", "67856867 119 18341887510970566618", "7364860 26 18411982464537983710", "77188 2 18122626055567662286", "77779 3 18410575093896663179", "8272917 22 18411984663186660590", "9709674 26 18335425694288593419", "9841814 1 18115018602933871122", "9981440 41 17978224186397750144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39553, 10, -2 }, { 1149, 10, -2 }, { 308, 10, -2 }, { 6, 10, -1 }, { 1653, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -275, 10, -2 }, { 29, 10, -2 }, { -493, 10, -2 }, { -1, 10, -1 }, { -9, 10, -2 }, { -7, 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 { 873511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 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 { "20", "1 -0.43", "12 0.14", "13 -0.12", "14 0.59", "15 0.31", "16 -0.3", "17 0.23", "18 0.52", "19 0.28", "2 -0.02", "20 0.3", "21 0.18", "3 0.33", "30 0.15", "4 -0.58", "5 -0.57", "6 -0.57", "7 -0.41", "8 -0.17", "9 0.14" } }, { 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 { 28, 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", "3 6 7 18 cation", "4 3 4 5 15 cation", "5 2 6 7 18 20 rings", "5 3 5 15 16 17 rings", "6 3 4 8 13 14 15 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 1 } } }