PC-Compounds ::= { { id { id cid 45268160 }, 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 }, element { cl, cl, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19 }, aid2 { 12, 13, 18, 31, 18, 6, 7, 10, 8, 20, 21, 9, 11, 12, 13, 18, 22, 23, 14, 24, 15, 25, 16, 17, 15, 26, 27, 19, 28, 19, 29, 30 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 17889, 10, -4 }, { 11656, 10, -4 }, { -36848, 10, -4 }, { -2922, 10, -3 }, { -6979, 10, -4 }, { 1092, 10, -4 }, { -19996, 10, -4 }, { 1601, 10, -3 }, { -26266, 10, -4 }, { -1321, 10, -4 }, { -27353, 10, -4 }, { 24259, 10, -4 }, { 21498, 10, -4 }, { -8678, 10, -4 }, { -21694, 10, -4 }, { 37998, 10, -4 }, { 35235, 10, -4 }, { -30766, 10, -4 }, { 43485, 10, -4 }, { -1597, 10, -4 }, { -1537, 10, -4 }, { -19659, 10, -4 }, { -35237, 10, -4 }, { 8679, 10, -4 }, { -37516, 10, -4 }, { -4294, 10, -4 }, { -27428, 10, -4 }, { 44566, 10, -4 }, { 39671, 10, -4 }, { 54181, 10, -4 }, { -39754, 10, -4 } }, y { { -14377, 10, -4 }, { 3975, 10, -4 }, { -26863, 10, -4 }, { -1688, 10, -3 }, { 5011, 10, -4 }, { -744, 10, -3 }, { 5852, 10, -4 }, { -4992, 10, -4 }, { -5672, 10, -4 }, { 15898, 10, -4 }, { 17581, 10, -4 }, { -7931, 10, -4 }, { 203, 10, -4 }, { 27629, 10, -4 }, { 2847, 10, -3 }, { -5674, 10, -4 }, { 2459, 10, -4 }, { -1677, 10, -3 }, { -479, 10, -4 }, { -13042, 10, -4 }, { -14315, 10, -4 }, { -9712, 10, -4 }, { -2211, 10, -4 }, { 15677, 10, -4 }, { 18403, 10, -4 }, { 36093, 10, -4 }, { 37598, 10, -4 }, { -7909, 10, -4 }, { 6502, 10, -4 }, { 1279, 10, -4 }, { -34058, 10, -4 } }, z { { 24647, 10, -4 }, { -26312, 10, -4 }, { -7848, 10, -4 }, { 11062, 10, -4 }, { 1724, 10, -4 }, { 35, 10, -4 }, { -3218, 10, -4 }, { -908, 10, -4 }, { -10353, 10, -4 }, { 8357, 10, -4 }, { -1527, 10, -4 }, { 9949, 10, -4 }, { -12632, 10, -4 }, { 10048, 10, -4 }, { 5106, 10, -4 }, { 9083, 10, -4 }, { -13499, 10, -4 }, { -1072, 10, -4 }, { -2642, 10, -4 }, { -8977, 10, -4 }, { 8129, 10, -4 }, { -18079, 10, -4 }, { -15659, 10, -4 }, { 12563, 10, -4 }, { -529, 10, -3 }, { 15254, 10, -4 }, { 6438, 10, -4 }, { 17451, 10, -4 }, { -22563, 10, -4 }, { -3318, 10, -4 }, { -1845, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2BCC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 512563, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 17680951263431920340", "11640471 11 18042981869272589468", "12173636 292 17909832037746677269", "12236239 1 18113620045412031852", "12363563 72 18199743807821540567", "12553582 1 18340484586196001263", "12596599 1 17969220045344521354", "12788726 201 18409446956317037179", "13009979 54 18115854210164334290", "13140716 1 18273210919831670745", "13538477 17 18336263423248270080", "13583140 156 17487874767221719538", "13764800 53 18058455309194774401", "14115302 16 18260261924299244901", "14787075 74 17975130156545581736", "16752209 62 18410282606312920051", "16945 1 18200307698124951081", "17357779 13 17774987017056350253", "1813 80 17987250000177732615", "18219364 16 15984810524341380446", "18222031 100 17844803879453876599", "200 152 17967531310989230559", "20645476 183 18191027790138099821", "20905425 154 18128255786292196252", "21452121 199 18195802097164101029", "23402539 116 18413670219028632694", "23419403 2 17830976416479540484", "23493267 7 18129101121749379688", "23557571 272 17917437492566308268", "23559900 14 18058169423903621542", "23598288 3 18334862675894925819", "23598291 2 17823136731090754654", "23598294 1 18341331115237576235", "238 59 15864640599269110758", "2748010 2 18058708317270925329", "4340502 62 17024614208723003601", "5902787 121 18269833275918979711", "6049 1 17418373580171716680", "621550 5 17059513927120858258", "633830 44 17387439881782152822", "6992083 37 17679297468809142164", "7615 1 18041274375053888272", "77492 1 18113621140691995828", "81228 2 18059017172901362401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38301, 10, -2 }, { 671, 10, -2 }, { 256, 10, -2 }, { 19, 10, -1 }, { 251, 10, -2 }, { 44, 10, -2 }, { -3, 10, -1 }, { -194, 10, -2 }, { -56, 10, -2 }, { -363, 10, -2 }, { 82, 10, -2 }, { 129, 10, -2 }, { -21, 10, -2 }, { -143, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 804621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 14, 29, 13, 26, 18, 30, 16, 24, 20, 6, 3, 17, 25, 28, 4, 22, 7, 8, 19, 31, 5, 9, 27, 2, 12, 32, 11, 21, 10, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.66", "19 -0.15", "2 -0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "4 -0.57", "5 -0.14", "6 0.29", "7 -0.14", "8 -0.14", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 3 acceptor", "1 4 acceptor", "3 3 4 18 anion", "6 5 7 10 11 14 15 rings", "6 8 12 13 16 17 19 rings" } } }, count { heavy-atom 19, 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 } } }