PC-Compounds ::= { { id { id cid 9861730 }, 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, 46, 47 }, element { o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 9, 13, 15, 23, 22, 18, 22, 43, 19, 22, 44, 8, 9, 11, 24, 8, 10, 12, 25, 26, 27, 10, 28, 29, 30, 12, 31, 32, 33, 34, 14, 15, 17, 35, 20, 17, 18, 19, 36, 21, 37, 38, 39, 40, 21, 42, 41, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 9, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 8, top 12, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 10, bottom 6, below 28, parity counterclockwise, 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, 46, 47 }, conformers { { x { { -19515, 10, -4 }, { -19689, 10, -4 }, { 6714, 10, -3 }, { 51684, 10, -4 }, { 47584, 10, -4 }, { -41432, 10, -4 }, { -44738, 10, -4 }, { -48243, 10, -4 }, { -27144, 10, -4 }, { -29403, 10, -4 }, { -48699, 10, -4 }, { -50889, 10, -4 }, { -7934, 10, -4 }, { 3932, 10, -4 }, { -8094, 10, -4 }, { 28739, 10, -4 }, { 15783, 10, -4 }, { 39248, 10, -4 }, { 34939, 10, -4 }, { 3758, 10, -4 }, { 15696, 10, -4 }, { 56198, 10, -4 }, { -18921, 10, -4 }, { -4198, 10, -3 }, { -48194, 10, -4 }, { -59028, 10, -4 }, { -43703, 10, -4 }, { -22334, 10, -4 }, { -24626, 10, -4 }, { -25524, 10, -4 }, { -42888, 10, -4 }, { -58351, 10, -4 }, { -61609, 10, -4 }, { -46141, 10, -4 }, { 3889, 10, -4 }, { 26682, 10, -4 }, { 41696, 10, -4 }, { 3584, 10, -3 }, { 28334, 10, -4 }, { 37044, 10, -4 }, { 2481, 10, -3 }, { 4442, 10, -4 }, { 57852, 10, -4 }, { 50693, 10, -4 }, { -12624, 10, -4 }, { -29037, 10, -4 }, { -15804, 10, -4 } }, y { { -85, 10, -4 }, { 26304, 10, -4 }, { -16997, 10, -4 }, { -438, 10, -3 }, { -11677, 10, -4 }, { -1091, 10, -4 }, { -22409, 10, -4 }, { -8741, 10, -4 }, { -6845, 10, -4 }, { -21513, 10, -4 }, { -6744, 10, -4 }, { -21476, 10, -4 }, { 5951, 10, -4 }, { -13, 10, -2 }, { 19157, 10, -4 }, { -3094, 10, -4 }, { 4734, 10, -4 }, { 3122, 10, -4 }, { -4548, 10, -4 }, { 2519, 10, -3 }, { 1798, 10, -3 }, { -11317, 10, -4 }, { 39778, 10, -4 }, { 9772, 10, -4 }, { -31036, 10, -4 }, { -6922, 10, -4 }, { -693, 10, -3 }, { -62, 10, -2 }, { -23826, 10, -4 }, { -28437, 10, -4 }, { -5659, 10, -4 }, { -1761, 10, -4 }, { -23735, 10, -4 }, { -28296, 10, -4 }, { -11613, 10, -4 }, { -1323, 10, -3 }, { 13426, 10, -4 }, { 3215, 10, -4 }, { -10134, 10, -4 }, { 5135, 10, -4 }, { 22873, 10, -4 }, { 35425, 10, -4 }, { -3837, 10, -4 }, { -16579, 10, -4 }, { 45924, 10, -4 }, { 43937, 10, -4 }, { 40282, 10, -4 } }, z { { 9275, 10, -4 }, { 561, 10, -4 }, { -1277, 10, -4 }, { 9991, 10, -4 }, { -11966, 10, -4 }, { -983, 10, -4 }, { 4553, 10, -4 }, { 10401, 10, -4 }, { -62, 10, -3 }, { 3401, 10, -4 }, { -13289, 10, -4 }, { -9521, 10, -4 }, { 5107, 10, -4 }, { 5302, 10, -4 }, { 758, 10, -4 }, { 1272, 10, -4 }, { 1094, 10, -4 }, { 10477, 10, -4 }, { -12631, 10, -4 }, { -3451, 10, -4 }, { -3282, 10, -4 }, { -112, 10, -3 }, { -405, 10, -3 }, { -57, 10, -4 }, { 1028, 10, -3 }, { 10968, 10, -4 }, { 20199, 10, -4 }, { -10471, 10, -4 }, { 12989, 10, -4 }, { -4142, 10, -4 }, { -22501, 10, -4 }, { -14741, 10, -4 }, { -9249, 10, -4 }, { -16646, 10, -4 }, { 8735, 10, -4 }, { 5019, 10, -4 }, { 7671, 10, -4 }, { 20888, 10, -4 }, { -19351, 10, -4 }, { -17303, 10, -4 }, { -6603, 10, -4 }, { -6972, 10, -4 }, { 18038, 10, -4 }, { -20297, 10, -4 }, { 2474, 10, -4 }, { -3541, 10, -4 }, { -14539, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00967A6200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846916, 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 { 40641, 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 11383826087026405414", "11265709 11 18407762551194387089", "11809386 21 18188769436240991162", "12166972 35 17530971310366090638", "12363563 72 18338245945649771435", "12403259 118 13470690369026290059", "12422481 6 17489594449892215286", "12553582 1 18334859428762500379", "12596602 18 14045742625338707758", "12760667 363 18412262830880511967", "12788726 201 18260823752838947531", "12892183 10 13758093882326710823", "13544653 18 17917432055211259217", "13685833 64 18337112366858849235", "13782708 43 18131350761928303294", "13862211 1 18411135852958334354", "14508225 48 18334009501673852829", "14848178 5 18272933851153652407", "14866123 147 18339083671169751097", "15183329 4 15574708084649640910", "15188451 53 16916779747589010839", "15352361 1 18411419535389654791", "16087824 20 18191868925931080245", "16752209 62 18186517674902520608", "17492 89 17979635968340241695", "17539 30 18337386046396285557", "1813 80 18343029925116515205", "18222031 100 18411415137733267610", "18927931 339 18410299086023079679", "193927 3 18342749540987696254", "200 152 17894914027099345378", "20374829 77 18410856568388220099", "204376 136 9727364523807576545", "20645477 70 18264771145801422275", "21236236 1 18339643339066602976", "21267235 1 18335425694715627587", "221357 26 18189042257396443151", "221490 88 17829053448336839963", "23175994 123 18335419127778937181", "23198884 109 14996282513514806947", "23402539 116 18410854352295728731", "23536364 44 18188475914070945525", "23557571 272 18270963436654997504", "23559900 14 18336540633206619225", "23622692 118 18408887334784474140", "23929065 36 18264749005314324200", "25147074 1 18189919589733819140", "255183 313 18053401911321477273", "2838139 119 12468636162097082462", "2916195 48 7853571301313642918", "293599 30 9079118869013107082", "3004659 81 17968093148883641406", "3027735 51 18338237051031419371", "312425 54 16916800555930378631", "314173 85 18341896307295729785", "335352 9 18409166602611835053", "38570 142 14116662341607273914", "4280585 95 18336259111027147822", "5104073 3 18128547148836893987", "559249 180 18342176661834868563", "58779409 54 18336821979688037661", "59755656 215 18337668611962074511", "59755656 520 18053383189263575905", "633830 44 10954273269711932489", "77188 2 18338799039076196501", "7970288 3 18411418453069205799", "9709674 26 17829891285019553691", "9971528 1 18268142231330577153" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 1345, 10, -2 }, { 315, 10, -2 }, { 107, 10, -2 }, { 1049, 10, -2 }, { 328, 10, -2 }, { -12, 10, -2 }, { -1228, 10, -2 }, { -124, 10, -2 }, { -228, 10, -2 }, { -46, 10, -2 }, { -7, 10, -2 }, { -26, 10, -2 }, { 31, 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 { 96532, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2473, 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 { 4, 65, 72, 57, 21, 33, 52, 69, 8, 42, 47, 41, 46, 71, 31, 51, 60, 45, 59, 61, 64, 3, 19, 10, 53, 43, 23, 50, 38, 9, 56, 40, 55, 36, 15, 16, 70, 62, 6, 44, 12, 49, 27, 5, 24, 22, 17, 29, 2, 63, 34, 28, 13, 26, 14, 11, 68, 39, 18, 35, 30, 37, 25, 20, 1, 54, 67, 66, 58, 7, 48, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "13 0.08", "14 -0.15", "15 0.08", "16 0.14", "17 -0.14", "18 0.3", "19 0.3", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.69", "23 0.28", "3 -0.57", "35 0.15", "4 -0.73", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "5 -0.73", "9 0.28" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 13 14 15 17 20 21 rings", "6 4 5 16 18 19 22 rings", "7 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }