PC-Compounds ::= { { id { id cid 16274 }, 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 }, element { cl, s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 21, 4, 5, 8, 14, 6, 7, 10, 20, 11, 26, 11, 15, 27, 36, 37, 12, 22, 13, 23, 24, 16, 17, 25, 15, 18, 19, 28, 29, 30, 31, 32, 33, 20, 34, 21, 35, 21 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 12, below 22, parity any, 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 }, conformers { { x { { 35525, 10, -4 }, { -11047, 10, -4 }, { 41874, 10, -4 }, { -8096, 10, -4 }, { -12957, 10, -4 }, { 49999, 10, -4 }, { 407, 10, -2 }, { -24267, 10, -4 }, { -14071, 10, -4 }, { 47609, 10, -4 }, { -25786, 10, -4 }, { -37993, 10, -4 }, { -51012, 10, -4 }, { 1866, 10, -4 }, { -118, 10, -3 }, { -54109, 10, -4 }, { -5013, 10, -3 }, { 15021, 10, -4 }, { 9655, 10, -4 }, { 25535, 10, -4 }, { 22863, 10, -4 }, { -27188, 10, -4 }, { -36363, 10, -4 }, { -39277, 10, -4 }, { -59185, 10, -4 }, { -25078, 10, -4 }, { -15165, 10, -4 }, { -47003, 10, -4 }, { -54031, 10, -4 }, { -64077, 10, -4 }, { -45462, 10, -4 }, { -60369, 10, -4 }, { -45612, 10, -4 }, { 16871, 10, -4 }, { 7693, 10, -4 }, { 48712, 10, -4 }, { 54906, 10, -4 } }, y { { -26077, 10, -4 }, { 15742, 10, -4 }, { 562, 10, -3 }, { 25635, 10, -4 }, { 19418, 10, -4 }, { -469, 10, -3 }, { 18864, 10, -4 }, { 6312, 10, -4 }, { -15123, 10, -4 }, { 751, 10, -3 }, { -6714, 10, -4 }, { -13822, 10, -4 }, { -5749, 10, -4 }, { 3709, 10, -4 }, { -9991, 10, -4 }, { -2138, 10, -4 }, { 7001, 10, -4 }, { 8421, 10, -4 }, { -18911, 10, -4 }, { -678, 10, -4 }, { -14339, 10, -4 }, { -4911, 10, -4 }, { -1626, 10, -3 }, { -23454, 10, -4 }, { -11946, 10, -4 }, { 5685, 10, -4 }, { -25156, 10, -4 }, { 5079, 10, -4 }, { -11075, 10, -4 }, { 2354, 10, -4 }, { 15466, 10, -4 }, { 10412, 10, -4 }, { 5282, 10, -4 }, { 19124, 10, -4 }, { -29629, 10, -4 }, { 17099, 10, -4 }, { 1027, 10, -4 } }, z { { -99, 10, -3 }, { 711, 10, -4 }, { -894, 10, -4 }, { -9461, 10, -4 }, { 14599, 10, -4 }, { -7285, 10, -4 }, { -69, 10, -2 }, { -4616, 10, -4 }, { 629, 10, -4 }, { 15207, 10, -4 }, { 2253, 10, -4 }, { -3455, 10, -4 }, { -2064, 10, -4 }, { 493, 10, -4 }, { 55, 10, -3 }, { 1247, 10, -3 }, { -10485, 10, -4 }, { 41, 10, -4 }, { -9, 10, -4 }, { -377, 10, -4 }, { -416, 10, -4 }, { 12967, 10, -4 }, { -14045, 10, -4 }, { 1664, 10, -4 }, { -5961, 10, -4 }, { -14852, 10, -4 }, { 1629, 10, -4 }, { 16619, 10, -4 }, { 18795, 10, -4 }, { 13193, 10, -4 }, { -5375, 10, -4 }, { -12533, 10, -4 }, { -20305, 10, -4 }, { 18, 10, -3 }, { -113, 10, -4 }, { 18726, 10, -4 }, { 18407, 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 "00003F9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 401781, 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 { 55899, 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 { "10090160 65 18260822726310471838", "10906281 52 18189632677238230152", "10967382 1 18410012173791819646", "12236239 1 17704076200988163235", "12403259 226 18264483980388793844", "12403259 415 18342167865647011368", "12516196 113 18131629006883352761", "12788726 201 17703516480607465113", "12916754 54 18267305326793130730", "13140716 1 18051405464355309554", "13533116 47 18341050718646375002", "13862211 1 18408598188653053811", "14787075 74 18336263556466174155", "14790565 3 18121787385076607660", "15081414 286 18410582785713741477", "15196674 1 18410010992723188575", "15375358 24 18259985993856515251", "15536298 74 18341613689857978134", "1601671 61 18411981394579469585", "16945 1 18338801216766241418", "17349148 13 18186799188639431494", "18769570 83 16660915591986612293", "18785283 64 17680163047086677653", "200 152 18272649035008558647", "20645477 70 18411982420950715598", "21267235 1 18338807732121171502", "21279426 13 18265049129149004807", "21421861 104 18041832900911810370", "21501502 16 18268717117066497266", "21792934 111 18339350856605378913", "22182313 1 18262503798005685372", "23402539 116 18340761628307156623", "23402655 69 18341326726203057839", "23557571 272 18411145701270423548", "23559900 14 18410008806648502126", "25147074 1 18266753389526149178", "2748010 2 18338799988463636646", "2871803 45 18336264561414648942", "312423 11 18270129993692484266", "34797466 226 15769498745694555057", "34934 24 18340480161862552895", "350125 39 18340207389095888058", "3545911 37 18408888438269120742", "4072396 5 18335687356702136274", "4340502 62 17022619788549435355", "5104073 3 18338797788933882179", "5283173 99 18042114367678407285", "5374978 207 18410568479446795018", "537710 114 18410858793059960181", "59755656 215 18410576159133325726", "9709674 26 18408890603143855294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40332, 10, -2 }, { 1116, 10, -2 }, { 233, 10, -2 }, { 99, 10, -2 }, { 389, 10, -2 }, { 1, 10, -2 }, { 23, 10, -2 }, { 68, 10, -2 }, { 11, 10, -2 }, { -128, 10, -2 }, { -17, 10, -2 }, { 29, 10, -2 }, { -34, 10, -2 }, { 25, 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 { 811317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2379, 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, 10, 4, 7, 6, 9, 3, 8, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 -0.98", "11 0.72", "14 -0.01", "15 0.1", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.01", "21 0.18", "26 0.42", "27 0.4", "3 1.45", "34 0.15", "35 0.15", "36 0.42", "37 0.42", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.65", "8 -0.91", "9 -0.87" } }, { 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 { 36, 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 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "3 13 16 17 hydrophobe", "6 14 15 18 19 20 21 rings", "6 2 8 9 11 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }