PC-Compounds ::= { { id { id cid 3922884 }, 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 }, element { f, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24 }, aid2 { 21, 12, 6, 8, 12, 8, 9, 27, 8, 11, 11, 22, 24, 10, 25, 26, 15, 16, 14, 13, 17, 28, 29, 20, 22, 18, 30, 19, 31, 32, 33, 34, 21, 35, 21, 36, 23, 37, 38, 24, 39, 40 }, order { single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, 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, 37, 38, 39, 40 }, conformers { { x { { -72983, 10, -4 }, { -893, 10, -3 }, { 8805, 10, -4 }, { -10535, 10, -4 }, { 12031, 10, -4 }, { 22261, 10, -4 }, { 60513, 10, -4 }, { 2886, 10, -4 }, { -17385, 10, -4 }, { -32207, 10, -4 }, { 23615, 10, -4 }, { 3231, 10, -4 }, { 13101, 10, -4 }, { 36433, 10, -4 }, { -39223, 10, -4 }, { -38849, 10, -4 }, { 5904, 10, -4 }, { -53021, 10, -4 }, { -52647, 10, -4 }, { 37454, 10, -4 }, { -59733, 10, -4 }, { 48142, 10, -4 }, { 50009, 10, -4 }, { 61127, 10, -4 }, { -14534, 10, -4 }, { -14279, 10, -4 }, { -16543, 10, -4 }, { 19334, 10, -4 }, { 19473, 10, -4 }, { -34098, 10, -4 }, { -3343, 10, -3 }, { 13126, 10, -4 }, { -507, 10, -4 }, { -403, 10, -4 }, { -58541, 10, -4 }, { -57875, 10, -4 }, { 28663, 10, -4 }, { 48197, 10, -4 }, { 5106, 10, -3 }, { 71145, 10, -4 } }, y { { 5396, 10, -4 }, { -27353, 10, -4 }, { -13362, 10, -4 }, { 636, 10, -4 }, { 8434, 10, -4 }, { -1198, 10, -3 }, { 5802, 10, -4 }, { -985, 10, -4 }, { 1356, 10, -3 }, { 11383, 10, -4 }, { 1284, 10, -4 }, { -26113, 10, -4 }, { -37379, 10, -4 }, { 7741, 10, -4 }, { 10167, 10, -4 }, { 1059, 10, -3 }, { -5069, 10, -3 }, { 814, 10, -3 }, { 8562, 10, -4 }, { 21597, 10, -4 }, { 7336, 10, -4 }, { 352, 10, -4 }, { 27574, 10, -4 }, { 19307, 10, -4 }, { 19226, 10, -4 }, { 19538, 10, -4 }, { -7577, 10, -4 }, { -36924, 10, -4 }, { -36584, 10, -4 }, { 10757, 10, -4 }, { 11511, 10, -4 }, { -58915, 10, -4 }, { -51977, 10, -4 }, { -51569, 10, -4 }, { 7183, 10, -4 }, { 7932, 10, -4 }, { 27987, 10, -4 }, { -10508, 10, -4 }, { 38362, 10, -4 }, { 23473, 10, -4 } }, z { { 519, 10, -4 }, { -242, 10, -4 }, { -115, 10, -4 }, { -363, 10, -4 }, { -193, 10, -4 }, { 1, 10, -3 }, { 246, 10, -4 }, { -234, 10, -4 }, { -483, 10, -4 }, { -217, 10, -4 }, { -5, 10, -3 }, { -112, 10, -4 }, { 44, 10, -4 }, { 34, 10, -4 }, { -12169, 10, -4 }, { 11983, 10, -4 }, { 393, 10, -4 }, { -1192, 10, -3 }, { 12234, 10, -4 }, { -33, 10, -4 }, { 281, 10, -4 }, { 17, 10, -3 }, { 4, 10, -3 }, { 179, 10, -4 }, { -9433, 10, -4 }, { 8176, 10, -4 }, { -417, 10, -4 }, { -8952, 10, -4 }, { 892, 10, -3 }, { -21732, 10, -4 }, { 21356, 10, -4 }, { 537, 10, -4 }, { -8394, 10, -4 }, { 9305, 10, -4 }, { -21223, 10, -4 }, { 21731, 10, -4 }, { -143, 10, -4 }, { 226, 10, -4 }, { -11, 10, -4 }, { 24, 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 "003BDBC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 502415, 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 { 40596, 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 { "10 15 17749105638794644296", "10090160 65 18411982442488472169", "10411042 1 17618222811045085966", "10835480 77 18261949636516025589", "11421498 54 17703231702442162289", "11719270 70 18410003308573158498", "11796584 16 13470682655107017788", "11991303 11 18042132101598489118", "12107183 9 17334786275841477913", "12236239 1 17775288231613394009", "12597179 24 18260274048554604699", "12730499 353 18408890611406307058", "12788726 201 17980462783535266470", "12925494 130 17840016679052649912", "13540713 4 17770505541459980296", "13540713 5 17753888626503250452", "13583140 156 16443889669884294604", "13631057 29 18200304563611267095", "13673619 4 11963657916859613196", "13911987 19 18336838570877761253", "13955234 65 18265337205137612651", "13968360 50 18336822013662439571", "14790565 3 18410856602711093724", "15927050 60 18411981386465334702", "16728300 4 17317013903107582288", "16993438 75 18190183588778941603", "17913733 40 18339092539781338987", "17980427 23 17313954154814277311", "18006028 8 9295291638300154128", "18222031 100 11097856272463587888", "19319366 153 18343576326592768775", "19427546 20 17976546332244548756", "19427546 62 18410013273261099956", "19489759 90 15863787292732180493", "20286276 3 17978513023264884021", "204376 136 18410012143304879945", "20645477 70 18189612740248013971", "21033648 29 18268704090467989120", "21033650 10 17201392661660815816", "21049683 118 18194658562258308848", "21054139 6 18270953635529137495", "21236236 1 18339642368752186127", "21521721 280 18342179998439019065", "21792961 116 11455903429366229864", "22224240 67 18411135857511433249", "23559900 14 17831289511543092739", "23569917 315 18341897389818444966", "23845131 108 18334857238102982115", "249057 3 18409732877138962196", "3004659 81 11959734871929685992", "335352 9 18411704280007232700", "4340502 62 18410577283686334780", "474229 33 18408887351800345089", "5104073 3 18118110593446641616", "5486654 2 18413111688095879421", "5758199 1 18343587343389630897", "59755656 520 18410005572490376654", "621550 34 18261109617499217677", "6669772 16 18342179943047776926", "9971528 1 8430304715062202255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45586, 10, -2 }, { 1527, 10, -2 }, { 416, 10, -2 }, { 85, 10, -2 }, { 822, 10, -2 }, { 811, 10, -2 }, { 0, 10, 0 }, { -1411, 10, -2 }, { 19, 10, -2 }, { -387, 10, -2 }, { 4, 10, -2 }, { 121, 10, -2 }, { -25, 10, -2 }, { -2, 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 { 987406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2513, 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, 14, 35, 45, 62, 57, 58, 21, 55, 50, 18, 42, 16, 63, 48, 8, 44, 56, 19, 36, 41, 33, 40, 22, 51, 54, 27, 29, 13, 46, 39, 60, 3, 24, 17, 38, 12, 23, 20, 7, 25, 31, 49, 61, 30, 28, 37, 52, 53, 11, 4, 47, 15, 2, 59, 34, 10, 43, 9, 32, 26, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 -0.14", "11 0.46", "12 0.52", "13 0.06", "14 0.05", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 0.16", "23 -0.15", "24 0.16", "27 0.4", "3 0.56", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.85", "40 0.15", "5 -0.57", "6 -0.71", "7 -0.62", "8 0.27", "9 0.51" } }, { 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 { 6, 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 { "8", "1 17 hydrophobe", "1 2 acceptor", "1 4 donor", "1 7 acceptor", "3 5 6 11 cation", "5 3 5 6 8 11 rings", "6 10 15 16 18 19 21 rings", "6 7 14 20 22 23 24 rings" } } }, count { heavy-atom 24, 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 3 } } }