PC-Compounds ::= { { id { id cid 44312236 }, 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 }, element { cl, cl, o, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 22, 23, 12, 21, 27, 18, 24, 38, 9, 12, 29, 9, 10, 11, 14, 12, 15, 13, 28, 16, 18, 16, 30, 17, 31, 32, 19, 20, 21, 23, 33, 22, 34, 25, 24, 24, 26, 35, 27, 36, 37 }, order { single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 8, lbottom 12, right 15, rtop 31, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { -52304, 10, -4 }, { -58409, 10, -4 }, { -2421, 10, -3 }, { 40516, 10, -4 }, { 51342, 10, -4 }, { -6749, 10, -3 }, { -1879, 10, -4 }, { 8908, 10, -4 }, { 10497, 10, -4 }, { -5407, 10, -4 }, { 19839, 10, -4 }, { -12276, 10, -4 }, { 32456, 10, -4 }, { 22854, 10, -4 }, { -119, 10, -2 }, { 33948, 10, -4 }, { -2646, 10, -3 }, { 44217, 10, -4 }, { -34703, 10, -4 }, { -31992, 10, -4 }, { 48241, 10, -4 }, { -45765, 10, -4 }, { -48476, 10, -4 }, { -54007, 10, -4 }, { 58792, 10, -4 }, { 57469, 10, -4 }, { 46199, 10, -4 }, { 18635, 10, -4 }, { -2997, 10, -4 }, { 23987, 10, -4 }, { -6404, 10, -4 }, { 43821, 10, -4 }, { -30377, 10, -4 }, { -25551, 10, -4 }, { 66503, 10, -4 }, { 63919, 10, -4 }, { 41161, 10, -4 }, { -69492, 10, -4 } }, y { { -22413, 10, -4 }, { 3236, 10, -4 }, { 20382, 10, -4 }, { -16815, 10, -4 }, { 7909, 10, -4 }, { -11457, 10, -4 }, { 28003, 10, -4 }, { 10547, 10, -4 }, { 22961, 10, -4 }, { 7743, 10, -4 }, { 3671, 10, -4 }, { 1923, 10, -3 }, { 9537, 10, -4 }, { 28929, 10, -4 }, { -2919, 10, -4 }, { 22043, 10, -4 }, { -5161, 10, -4 }, { 2616, 10, -4 }, { -518, 10, -4 }, { -11916, 10, -4 }, { -10922, 10, -4 }, { -14027, 10, -4 }, { -263, 10, -3 }, { -9385, 10, -4 }, { -1907, 10, -3 }, { -30717, 10, -4 }, { -28857, 10, -4 }, { -5937, 10, -4 }, { 36887, 10, -4 }, { 38557, 10, -4 }, { -10963, 10, -4 }, { 26476, 10, -4 }, { 4752, 10, -4 }, { -15532, 10, -4 }, { -16932, 10, -4 }, { -39382, 10, -4 }, { -34828, 10, -4 }, { -16277, 10, -4 } }, z { { -2194, 10, -3 }, { 25618, 10, -4 }, { -9784, 10, -4 }, { -6417, 10, -4 }, { 16605, 10, -4 }, { 129, 10, -3 }, { -10937, 10, -4 }, { -555, 10, -4 }, { -6784, 10, -4 }, { -89, 10, -3 }, { 4367, 10, -4 }, { -7693, 10, -4 }, { 2903, 10, -4 }, { -8333, 10, -4 }, { 3818, 10, -4 }, { -3387, 10, -4 }, { 3162, 10, -4 }, { 7951, 10, -4 }, { 13411, 10, -4 }, { -7718, 10, -4 }, { 3086, 10, -4 }, { -8346, 10, -4 }, { 12782, 10, -4 }, { 1904, 10, -4 }, { 6473, 10, -4 }, { -146, 10, -3 }, { -9127, 10, -4 }, { 9268, 10, -4 }, { -15678, 10, -4 }, { -1318, 10, -3 }, { 8653, 10, -4 }, { -4472, 10, -4 }, { 21894, 10, -4 }, { -15711, 10, -4 }, { 13738, 10, -4 }, { -1575, 10, -4 }, { -16586, 10, -4 }, { -692, 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 "02A426AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808926, 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 { 45761, 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 14620507964913070194", "10319926 262 16343436024154159941", "10622 236 17914033546749632431", "11059845 2 17342957952810242137", "11135926 11 18044102482370304684", "11331351 85 18410297978238768973", "11991303 11 17316758759980056933", "12107183 9 18199200490232285817", "12236239 1 18270684285656247963", "12422481 6 18201162061688144271", "12596602 18 16988843921237001490", "12623949 98 18060143090399687310", "12760667 363 18335139769466885499", "13150687 139 17898312700348343892", "13533116 47 18342458183312193976", "13540713 4 18189878878007943300", "13551218 46 18412826889056912471", "13583140 156 16199859575253624872", "1361 2 18411698803133659194", "13690498 29 18114467738996970996", "13692114 37 17839753560781914633", "13911852 28 18338797810678035478", "14211702 104 18268153230969331435", "14347332 77 18409449154697000101", "14739800 52 17272569692396845193", "14950920 106 17203320113579476994", "15081414 286 17968664950401234853", "15250474 111 18057880444997143951", "15361156 5 18188501185168053860", "17857418 61 18201717374994904511", "1813 80 18259709994883966452", "19301679 30 18410301306958813913", "193927 3 17967536770003414208", "20028762 73 18201997724944067294", "20554085 129 15482396344599872011", "20567600 254 10951761950746815714", "20645477 70 18114177604912659736", "20775530 9 18336826377981961842", "21049683 118 12103556438602616148", "21279426 13 17967802839460026629", "21307412 95 17978224959797441814", "21401589 2 11671770589827471468", "21682296 61 18261116270772765547", "21728266 224 17417528133472112319", "2303208 19 17022908990572958739", "23175994 123 17458907145576897181", "23522609 53 18125472836505316304", "23559900 14 17458624583171808592", "23569914 152 17541339520527954839", "23569943 247 18264489473199338067", "24771750 20 16811258658282062788", "312425 54 17917711301015911386", "34797466 226 16081374119454370087", "3504750 166 18059853918503679191", "3633792 109 18271236141899281671", "3663271 9 17560798857356631890", "46194498 28 17240766224563831716", "463206 1 18340202002774888950", "5104073 3 17988654025113577851", "513202 73 18261676974342187917", "5326457 24 18200588241167826255", "5372103 7 15793446135646002710", "56633871 153 18412267237749293587", "57816373 69 17704072876372240518", "7918774 8 17895489071506781211", "9555976 147 17203338805894814923", "9980921 177 16197928777518211859", "9980921 52 17915714562252068503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53093, 10, -2 }, { 1632, 10, -2 }, { 332, 10, -2 }, { 159, 10, -2 }, { 382, 10, -2 }, { 9, 10, -2 }, { 35, 10, -2 }, { 1325, 10, -2 }, { 401, 10, -2 }, { -429, 10, -2 }, { -174, 10, -2 }, { 249, 10, -2 }, { 9, 10, -2 }, { -128, 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 { 1172774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2875, 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 "2010.05.05" }, value ivec { 1, 13, 11, 5, 12, 7, 10, 9, 6, 8, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.01", "11 -0.15", "12 0.62", "13 0.09", "14 -0.15", "15 -0.18", "16 -0.15", "17 0.03", "18 0.57", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.05", "22 0.18", "23 0.18", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "4 -0.28", "5 -0.57", "6 -0.53", "7 -0.55", "8 0.03", "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 { 32, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 4 21 25 26 27 rings", "5 7 8 9 10 12 rings", "6 17 19 20 22 23 24 rings", "6 8 9 11 13 14 16 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }