PC-Compounds ::= { { id { id cid 341 }, 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 }, element { o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 20, 21 }, aid2 { 10, 19, 12, 28, 15, 29, 20, 30, 21, 31, 22, 32, 19, 23, 33, 23, 12, 14, 16, 17, 19, 15, 14, 18, 23, 24, 18, 21, 25, 20, 26, 27, 22, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double } }, 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 }, conformers { { x { { -1382, 10, -4 }, { -13063, 10, -4 }, { -40411, 10, -4 }, { 44345, 10, -4 }, { 50098, 10, -4 }, { 60819, 10, -4 }, { 1138, 10, -4 }, { -37316, 10, -4 }, { -56872, 10, -4 }, { -15163, 10, -4 }, { 20222, 10, -4 }, { -20737, 10, -4 }, { -3644, 10, -3 }, { -22669, 10, -4 }, { -34507, 10, -4 }, { 28491, 10, -4 }, { 25588, 10, -4 }, { -42359, 10, -4 }, { 6011, 10, -4 }, { 39224, 10, -4 }, { 42126, 10, -4 }, { 47492, 10, -4 }, { -44634, 10, -4 }, { -17669, 10, -4 }, { 2433, 10, -3 }, { 19362, 10, -4 }, { -5309, 10, -3 }, { -18858, 10, -4 }, { -49975, 10, -4 }, { 53904, 10, -4 }, { 44673, 10, -4 }, { 64929, 10, -4 }, { -42932, 10, -4 } }, y { { -3337, 10, -4 }, { -26898, 10, -4 }, { -27896, 10, -4 }, { -15677, 10, -4 }, { 19333, 10, -4 }, { 2278, 10, -4 }, { 327, 10, -3 }, { 29253, 10, -4 }, { 19216, 10, -4 }, { -4003, 10, -4 }, { 985, 10, -4 }, { -15838, 10, -4 }, { 6793, 10, -4 }, { 733, 10, -3 }, { -16375, 10, -4 }, { 10033, 10, -4 }, { -7629, 10, -4 }, { -5059, 10, -4 }, { 517, 10, -4 }, { -7195, 10, -4 }, { 10466, 10, -4 }, { 1851, 10, -4 }, { 18582, 10, -4 }, { 16344, 10, -4 }, { 16777, 10, -4 }, { -14859, 10, -4 }, { -5544, 10, -4 }, { -34122, 10, -4 }, { -26403, 10, -4 }, { -14012, 10, -4 }, { 24455, 10, -4 }, { 9123, 10, -4 }, { 37147, 10, -4 } }, z { { 4913, 10, -4 }, { -3779, 10, -4 }, { -8017, 10, -4 }, { 18639, 10, -4 }, { -13528, 10, -4 }, { 5475, 10, -4 }, { -17304, 10, -4 }, { 9356, 10, -4 }, { 3566, 10, -4 }, { 2693, 10, -4 }, { -3191, 10, -4 }, { -1617, 10, -4 }, { 2799, 10, -4 }, { 4956, 10, -4 }, { -3775, 10, -4 }, { -985, 10, -3 }, { 6377, 10, -4 }, { -1567, 10, -4 }, { -6249, 10, -4 }, { 9287, 10, -4 }, { -694, 10, -3 }, { 2628, 10, -4 }, { 5127, 10, -4 }, { 8367, 10, -4 }, { -17298, 10, -4 }, { 11594, 10, -4 }, { -3259, 10, -4 }, { -6764, 10, -4 }, { -8962, 10, -4 }, { 1937, 10, -3 }, { -19766, 10, -4 }, { -85, 10, -4 }, { 10903, 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 "0000015500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724055, 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 { 55893, 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 17982446311782184615", "10595046 47 18336264660357087230", "10912923 1 18260544554395317690", "11315181 36 18334853969806085358", "12107183 9 18048311150634744346", "12236239 1 18186518821838175299", "12390115 104 17773613645851074177", "12403259 415 16845296067832914570", "12596602 18 17749115491280446681", "12616971 3 17967531268434839280", "12633257 1 18336543828783431244", "12670546 56 18335978761511294836", "12788726 201 18266461103922296731", "12969540 114 15913039898322048677", "13167823 11 18335419101513592514", "13583140 156 17346589785840703334", "13675066 3 16515405153112912389", "14739800 52 18198332043793082728", "15238133 3 18271805692690169784", "17818456 19 18267866082086835864", "17980427 23 18412266164144626973", "1813 80 16950853492184009918", "19489759 90 18059855077680488919", "20511986 3 18261660545739034648", "20554085 129 17773015485591846673", "20645477 56 18272938198346098361", "20645477 70 16950830484366016794", "21033648 29 16343980299843057770", "21065198 48 18334574667993285558", "21065201 7 18060146444072643974", "212916 134 18129652011418920251", "21424621 283 17202498693380587985", "23402539 116 18272083907654509045", "23503953 91 18408597042207697576", "23557571 272 17775299274084802613", "23559900 14 17916314852919516734", "268830 7 17967527991216757772", "300161 21 18410288112429020248", "341906 21 18202845448323854680", "34797466 226 17559690605855549580", "4214541 1 18411699897996047117", "495365 180 17202764778751128318", "5104073 3 18187362160046623576", "542803 24 18334861627637925988", "573450 72 18410849971234077067", "5758199 1 18040718121819898000", "7064713 232 18411407402518636938", "9849439 229 17840602392300929113", "9862522 239 17970340417786547677", "9981440 41 18340493279441774555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42051, 10, -2 }, { 1301, 10, -2 }, { 241, 10, -2 }, { 115, 10, -2 }, { 568, 10, -2 }, { 17, 10, -2 }, { 2, 10, -2 }, { -412, 10, -2 }, { -175, 10, -2 }, { -334, 10, -2 }, { 1, 10, -2 }, { 103, 10, -2 }, { -2, 10, -2 }, { -265, 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 { 92431, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 32, 12, 29, 10, 25, 28, 26, 39, 4, 35, 37, 14, 18, 27, 31, 23, 3, 44, 16, 21, 19, 6, 45, 5, 41, 9, 8, 36, 2, 20, 24, 38, 7, 17, 11, 33, 40, 34, 30, 46, 43, 47, 13, 42, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.23", "10 0.08", "11 0.09", "12 0.08", "13 0.09", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.53", "20 0.08", "21 0.08", "22 0.08", "23 0.63", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.5", "4 -0.53", "5 -0.53", "6 -0.53", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 4, 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 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 23 anion", "6 10 12 13 14 15 18 rings", "6 11 16 17 20 21 22 rings" } } }, count { heavy-atom 23, 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 168 } } }