PC-Compounds ::= { { id { id cid 70649030 }, 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 { o, o, o, o, 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, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 9, 6, 28, 10, 15, 21, 6, 7, 10, 22, 8, 23, 24, 25, 9, 11, 12, 13, 14, 26, 15, 27, 16, 17, 15, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 8, below 23, 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 { { -11933, 10, -4 }, { -113, 10, -4 }, { 13422, 10, -4 }, { -48918, 10, -4 }, { 8695, 10, -4 }, { 1774, 10, -4 }, { -1428, 10, -4 }, { -11743, 10, -4 }, { -17759, 10, -4 }, { 16174, 10, -4 }, { -18516, 10, -4 }, { -30181, 10, -4 }, { 27049, 10, -4 }, { -30982, 10, -4 }, { -36798, 10, -4 }, { 34436, 10, -4 }, { 29849, 10, -4 }, { 44625, 10, -4 }, { 40037, 10, -4 }, { 47425, 10, -4 }, { -55113, 10, -4 }, { 15877, 10, -4 }, { 7728, 10, -4 }, { -5975, 10, -4 }, { 345, 10, -3 }, { -14057, 10, -4 }, { -34733, 10, -4 }, { 8693, 10, -4 }, { -35554, 10, -4 }, { 32658, 10, -4 }, { 24165, 10, -4 }, { 504, 10, -2 }, { 42213, 10, -4 }, { 5536, 10, -3 }, { -64657, 10, -4 }, { -49161, 10, -4 }, { -57417, 10, -4 } }, y { { 19912, 10, -4 }, { 10452, 10, -4 }, { 12336, 10, -4 }, { -961, 10, -3 }, { 15894, 10, -4 }, { 5308, 10, -4 }, { 2596, 10, -3 }, { 1572, 10, -4 }, { 8989, 10, -4 }, { 9576, 10, -4 }, { -957, 10, -3 }, { 5161, 10, -4 }, { -166, 10, -4 }, { -13291, 10, -4 }, { -5941, 10, -4 }, { 1018, 10, -4 }, { -1046, 10, -3 }, { -8092, 10, -4 }, { -19571, 10, -4 }, { -18387, 10, -4 }, { -21089, 10, -4 }, { 21679, 10, -4 }, { -3827, 10, -4 }, { 31628, 10, -4 }, { 33316, 10, -4 }, { -15449, 10, -4 }, { 10869, 10, -4 }, { 12174, 10, -4 }, { -22022, 10, -4 }, { 8967, 10, -4 }, { -11558, 10, -4 }, { -7156, 10, -4 }, { -27593, 10, -4 }, { -25478, 10, -4 }, { -22558, 10, -4 }, { -30135, 10, -4 }, { -19506, 10, -4 } }, z { { 8866, 10, -4 }, { -25854, 10, -4 }, { 18951, 10, -4 }, { 7913, 10, -4 }, { -4094, 10, -4 }, { -12675, 10, -4 }, { 1268, 10, -4 }, { -7228, 10, -4 }, { 3008, 10, -4 }, { 7297, 10, -4 }, { -1241, 10, -3 }, { 8151, 10, -4 }, { 4307, 10, -4 }, { -7365, 10, -4 }, { 2932, 10, -4 }, { -7465, 10, -4 }, { 13292, 10, -4 }, { -10254, 10, -4 }, { 10505, 10, -4 }, { -1268, 10, -4 }, { 2124, 10, -4 }, { -10026, 10, -4 }, { -1364, 10, -3 }, { -6962, 10, -4 }, { 7773, 10, -4 }, { -20398, 10, -4 }, { 16211, 10, -4 }, { -29604, 10, -4 }, { -11893, 10, -4 }, { -14635, 10, -4 }, { 2249, 10, -3 }, { -19405, 10, -4 }, { 17496, 10, -4 }, { -3436, 10, -4 }, { 7286, 10, -4 }, { 3772, 10, -4 }, { -8466, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043604C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736323, 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 { 40629, 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 { "11140007 195 16773527619825887670", "11578080 2 18188472632416069572", "11640471 11 9943518614049543436", "11725454 13 11600007617808989023", "11796584 16 18409453574724834223", "11961588 58 12035736478178534339", "12251169 10 17203328939811142205", "12403259 327 15410894097531681886", "12553582 1 18341885299326491014", "12633257 1 16845570945798088747", "12670546 177 15430044283047027026", "12714826 92 18188195512213520924", "12824470 246 18188766146200927722", "12892183 10 17489585641030250914", "13103583 49 18202015317255965187", "13533116 47 18192995048811569347", "13544653 18 18187368731003648945", "13911987 19 15720546238054299446", "14178342 30 17702126715416814273", "14251764 30 18341339903020985702", "14251764 38 11599740462127448874", "15061688 2 10664101159719077031", "15209289 33 18411420592025716266", "15295992 7 13470400093513896286", "15342816 4 18261398823601657662", "15375462 189 18410009957477795214", "16945 1 17703785886277927252", "17349148 13 17274538845387203013", "17804303 29 18131634465122258185", "1813 80 18260556610289351316", "18186145 218 8213872542799110224", "18222031 100 18201994456467725087", "193927 3 18260272962128078659", "19784866 135 18341610369600104961", "200 152 17241051998839649992", "20291156 8 18410571790512859810", "20388580 30 18040721397771857572", "20871999 31 16008746896810032511", "21033648 29 15482393049494682603", "21475661 188 13110974110465515075", "21637258 2 18259980483212994914", "21731516 1 18337659854803059828", "22620623 9 17096354056362854293", "22950370 63 18408891723845119234", "23227448 37 8646469830912654835", "235170 7 15864067659021811858", "2838139 119 12247129537587156331", "328317 168 7925910374359361835", "351380 3 18410577288008240698", "4072396 5 17846787330148373943", "4325135 7 18410294727448756916", "46194498 28 16516250781071971463", "465052 167 18270971236099589183", "5104073 3 18131351894928796944", "57724786 102 13326564190435228362", "58807428 26 16200434667306640615", "6786 2 10070586866152964325", "7097593 13 17914042359826389071", "7970288 3 18410011035246607123", "83771 10 18335138683014200232", "8509985 295 16630529570002881075", "960060 61 16950278524843502599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 966, 10, -2 }, { 228, 10, -2 }, { 155, 10, -2 }, { 255, 10, -2 }, { 29, 10, -2 }, { 39, 10, -2 }, { -901, 10, -2 }, { -126, 10, -2 }, { 22, 10, -2 }, { -35, 10, -2 }, { -48, 10, -2 }, { 24, 10, -2 }, { -35, 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 { 8938, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 66, 69, 51, 72, 44, 9, 45, 21, 57, 26, 42, 54, 41, 56, 10, 47, 58, 74, 31, 13, 25, 71, 48, 20, 52, 65, 16, 29, 59, 60, 24, 64, 73, 17, 55, 50, 18, 46, 12, 35, 53, 49, 36, 5, 68, 23, 19, 22, 75, 67, 33, 40, 32, 63, 70, 11, 14, 34, 30, 37, 39, 38, 62, 6, 4, 61, 28, 27, 43, 8, 2, 15, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.42", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.28", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 0.06", "6 0.42", "7 0.28", "8 -0.14", "9 0.08" } }, { 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 { 38, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 1 5 6 7 8 9 rings", "6 13 16 17 18 19 20 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }