PC-Compounds ::= { { id { id cid 68918382 }, 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 }, element { s, o, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 22, 10, 7, 8, 31, 5, 9, 10, 6, 7, 24, 8, 25, 26, 27, 28, 29, 30, 12, 13, 11, 14, 15, 16, 32, 17, 33, 19, 20, 34, 18, 35, 18, 36, 37, 21, 38, 21, 39, 40, 23, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 24, parity clockwise, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 26301, 10, -4 }, { 948, 10, -4 }, { -38755, 10, -4 }, { -1298, 10, -3 }, { -26044, 10, -4 }, { -27295, 10, -4 }, { -29639, 10, -4 }, { -32682, 10, -4 }, { -11728, 10, -4 }, { -116, 10, -3 }, { 9906, 10, -4 }, { -4038, 10, -4 }, { -18226, 10, -4 }, { 22532, 10, -4 }, { 7395, 10, -4 }, { -2844, 10, -4 }, { -17035, 10, -4 }, { -9343, 10, -4 }, { 32648, 10, -4 }, { 17512, 10, -4 }, { 30139, 10, -4 }, { 39762, 10, -4 }, { 44626, 10, -4 }, { -33553, 10, -4 }, { -18057, 10, -4 }, { -34587, 10, -4 }, { -21011, 10, -4 }, { -3445, 10, -3 }, { -24527, 10, -4 }, { -39912, 10, -4 }, { -47709, 10, -4 }, { 906, 10, -4 }, { -24204, 10, -4 }, { -2349, 10, -4 }, { 3107, 10, -4 }, { -22084, 10, -4 }, { -8419, 10, -4 }, { 42543, 10, -4 }, { 15562, 10, -4 }, { 38007, 10, -4 }, { 4812, 10, -3 }, { 36168, 10, -4 }, { 3663, 10, -3 }, { 48531, 10, -4 }, { 52723, 10, -4 } }, y { { 913, 10, -3 }, { 21316, 10, -4 }, { 24382, 10, -4 }, { 2005, 10, -4 }, { 7979, 10, -4 }, { 20014, 10, -4 }, { 13376, 10, -4 }, { 31256, 10, -4 }, { -12069, 10, -4 }, { 927, 10, -3 }, { 1612, 10, -4 }, { -15536, 10, -4 }, { -21982, 10, -4 }, { 845, 10, -4 }, { -5001, 10, -4 }, { -28918, 10, -4 }, { -35363, 10, -4 }, { -3883, 10, -3 }, { -6535, 10, -4 }, { -12381, 10, -4 }, { -13148, 10, -4 }, { 20189, 10, -4 }, { 28386, 10, -4 }, { 562, 10, -4 }, { 22904, 10, -4 }, { 17652, 10, -4 }, { 17184, 10, -4 }, { 5765, 10, -4 }, { 37702, 10, -4 }, { 37522, 10, -4 }, { 20475, 10, -4 }, { -7916, 10, -4 }, { -19428, 10, -4 }, { -4431, 10, -4 }, { -31612, 10, -4 }, { -43083, 10, -4 }, { -49248, 10, -4 }, { -7406, 10, -4 }, { -17517, 10, -4 }, { -18914, 10, -4 }, { 1436, 10, -3 }, { 26848, 10, -4 }, { 34637, 10, -4 }, { 22, 10, -1 }, { 35044, 10, -4 } }, z { { 13191, 10, -4 }, { -688, 10, -4 }, { -9658, 10, -4 }, { 1384, 10, -4 }, { 1101, 10, -4 }, { 10444, 10, -4 }, { -12671, 10, -4 }, { 171, 10, -3 }, { 5335, 10, -4 }, { -2043, 10, -4 }, { -8091, 10, -4 }, { 16444, 10, -4 }, { -2017, 10, -4 }, { -2214, 10, -4 }, { -20113, 10, -4 }, { 20201, 10, -4 }, { 1739, 10, -4 }, { 12848, 10, -4 }, { -8359, 10, -4 }, { -2626, 10, -3 }, { -20382, 10, -4 }, { 8149, 10, -4 }, { 19949, 10, -4 }, { 4157, 10, -4 }, { 15539, 10, -4 }, { 18302, 10, -4 }, { -18251, 10, -4 }, { -18899, 10, -4 }, { -1767, 10, -4 }, { 7019, 10, -4 }, { -669, 10, -3 }, { 22397, 10, -4 }, { -10725, 10, -4 }, { -24902, 10, -4 }, { 28877, 10, -4 }, { -3993, 10, -4 }, { 15775, 10, -4 }, { -3945, 10, -4 }, { -35628, 10, -4 }, { -25157, 10, -4 }, { 4166, 10, -4 }, { 237, 10, -4 }, { 2407, 10, -3 }, { 27945, 10, -4 }, { 16781, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041B9C6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 869407, 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 { 35521, 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 { "10906281 52 18051702332431635117", "11578080 2 17699043795901561368", "11582403 64 17625491879604136952", "12160290 23 18041573545390921147", "12553582 1 17614869708100569843", "12788726 201 17971479747691906803", "12930653 34 18264759042995078242", "13083527 12 17617658104079729622", "13140716 1 18116989992722164603", "13149001 5 18126592070748561342", "13294875 104 18120934997281915810", "13681431 1 17111594717880106099", "14022347 108 17609809695771323667", "14178342 30 18115024229325041898", "14181834 199 17392473299869269479", "14468879 13 17987784336948284208", "14955137 171 17688871939008313963", "16752209 62 18041295334610675211", "16945 1 18057332677741960014", "17492 54 16451828990194035798", "17980427 26 18123447415811382180", "18186145 218 18267595602158104005", "20600515 1 17609491984002250175", "20642791 13 18268986673703984437", "20645476 183 17243052044222988054", "20832881 197 17695079798822093262", "21304303 282 18046310228556202479", "22182313 1 17916035736191074820", "23419403 2 17843434927262986510", "23557571 272 18193851554787956934", "23558518 356 18411135878711885317", "23559900 14 18267041470558532006", "238 59 17418095408204328332", "2748010 2 18128554806378395510", "298252 57 17099224889791793238", "3380486 145 17769944794086264443", "3493558 16 16522974427603673517", "376196 1 18058431167242197488", "4015057 19 17916598531456718478", "633830 44 18129095615839365021", "7364860 26 17542226757623143627", "81228 2 18119550944403160803", "9841814 1 16746802065452211499", "9981440 41 17774141518373974824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46135, 10, -2 }, { 634, 10, -2 }, { 446, 10, -2 }, { 219, 10, -2 }, { 43, 10, -1 }, { 125, 10, -2 }, { 52, 10, -2 }, { -601, 10, -2 }, { -87, 10, -2 }, { -344, 10, -2 }, { -191, 10, -2 }, { 161, 10, -2 }, { 95, 10, -2 }, { 305, 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 { 96671, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 25, 30, 37, 9, 40, 35, 42, 7, 54, 71, 15, 57, 59, 64, 36, 10, 8, 72, 34, 39, 28, 60, 47, 67, 49, 69, 33, 32, 48, 2, 50, 38, 45, 74, 66, 13, 62, 51, 70, 58, 12, 23, 18, 6, 26, 16, 29, 27, 14, 22, 52, 56, 46, 44, 53, 21, 31, 61, 5, 3, 41, 43, 65, 4, 63, 17, 55, 24, 11, 20, 73, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.33", "10 0.54", "11 0.09", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.23", "3 -0.9", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "5 0.3", "7 0.27", "8 0.27", "9 0.12" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 23 hydrophobe", "1 3 cation", "1 3 donor", "5 3 5 6 7 8 rings", "6 11 14 15 19 20 21 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }