PC-Compounds ::= { { id { id cid 70697563 }, 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, 48, 49 }, element { o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 12, 37, 19, 24, 20, 26, 8, 11, 13, 13, 17, 15, 17, 23, 27, 9, 12, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 16, 18, 19, 38, 21, 20, 39, 20, 22, 23, 25, 40, 41, 42, 43, 44, 27, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 28, 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, 46, 47, 48, 49 }, conformers { { x { { -8563, 10, -4 }, { 44861, 10, -4 }, { 33786, 10, -4 }, { 5084, 10, -4 }, { -1322, 10, -3 }, { -9991, 10, -4 }, { -5061, 10, -3 }, { 9236, 10, -4 }, { 18682, 10, -4 }, { 12937, 10, -4 }, { 8312, 10, -4 }, { -2836, 10, -4 }, { 166, 10, -4 }, { 9064, 10, -4 }, { 3336, 10, -4 }, { 23014, 10, -4 }, { -17545, 10, -4 }, { 11924, 10, -4 }, { 3136, 10, -3 }, { 25806, 10, -4 }, { -31806, 10, -4 }, { -40469, 10, -4 }, { -37329, 10, -4 }, { 49716, 10, -4 }, { -54198, 10, -4 }, { 38004, 10, -4 }, { -5872, 10, -3 }, { 14711, 10, -4 }, { 28765, 10, -4 }, { 1944, 10, -3 }, { 4363, 10, -4 }, { 20214, 10, -4 }, { -374, 10, -4 }, { 16382, 10, -4 }, { -10472, 10, -4 }, { 215, 10, -4 }, { -16195, 10, -4 }, { 26987, 10, -4 }, { 7752, 10, -4 }, { -36813, 10, -4 }, { -31229, 10, -4 }, { 60647, 10, -4 }, { 46514, 10, -4 }, { 47112, 10, -4 }, { -6114, 10, -3 }, { 44335, 10, -4 }, { 43833, 10, -4 }, { 29362, 10, -4 }, { -69335, 10, -4 } }, y { { -29572, 10, -4 }, { 9566, 10, -4 }, { 34731, 10, -4 }, { -21131, 10, -4 }, { -6957, 10, -4 }, { 16557, 10, -4 }, { 22092, 10, -4 }, { -30381, 10, -4 }, { -40045, 10, -4 }, { -40709, 10, -4 }, { -26393, 10, -4 }, { -37686, 10, -4 }, { -8378, 10, -4 }, { 212, 10, -3 }, { 14785, 10, -4 }, { 385, 10, -4 }, { 5592, 10, -4 }, { 2554, 10, -3 }, { 11307, 10, -4 }, { 23897, 10, -4 }, { 7565, 10, -4 }, { -2537, 10, -4 }, { 19587, 10, -4 }, { -3681, 10, -4 }, { -338, 10, -4 }, { 42048, 10, -4 }, { 12038, 10, -4 }, { -25128, 10, -4 }, { -35733, 10, -4 }, { -49878, 10, -4 }, { -47538, 10, -4 }, { -44128, 10, -4 }, { -26174, 10, -4 }, { -20532, 10, -4 }, { -39846, 10, -4 }, { -47074, 10, -4 }, { -34411, 10, -4 }, { -9549, 10, -4 }, { 35473, 10, -4 }, { -12183, 10, -4 }, { 27917, 10, -4 }, { -3207, 10, -4 }, { -10489, 10, -4 }, { -7386, 10, -4 }, { -8057, 10, -4 }, { 50315, 10, -4 }, { 35662, 10, -4 }, { 46174, 10, -4 }, { 14258, 10, -4 } }, z { { -21899, 10, -4 }, { -1872, 10, -4 }, { -5884, 10, -4 }, { 4687, 10, -4 }, { 2837, 10, -4 }, { -1322, 10, -4 }, { 5365, 10, -4 }, { -5939, 10, -4 }, { 1359, 10, -4 }, { 15412, 10, -4 }, { 17973, 10, -4 }, { -11801, 10, -4 }, { 2652, 10, -4 }, { 556, 10, -4 }, { -1444, 10, -4 }, { 408, 10, -4 }, { 812, 10, -4 }, { -3574, 10, -4 }, { -1743, 10, -4 }, { -3735, 10, -4 }, { 913, 10, -4 }, { -3118, 10, -4 }, { 5029, 10, -4 }, { 256, 10, -4 }, { -2912, 10, -4 }, { 5608, 10, -4 }, { 1376, 10, -4 }, { -13858, 10, -4 }, { 1766, 10, -4 }, { -3373, 10, -4 }, { 15663, 10, -4 }, { 22825, 10, -4 }, { 24636, 10, -4 }, { 22513, 10, -4 }, { -4254, 10, -4 }, { -16535, 10, -4 }, { -25489, 10, -4 }, { 2048, 10, -4 }, { -5165, 10, -4 }, { -6549, 10, -4 }, { 8404, 10, -4 }, { -19, 10, -3 }, { -7707, 10, -4 }, { 10231, 10, -4 }, { -6028, 10, -4 }, { 2274, 10, -4 }, { 12321, 10, -4 }, { 1091, 10, -3 }, { 1719, 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 "0436C25B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118741, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56006, 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 { "10411042 1 17760366587255905715", "10693767 8 18128818551625321678", "1100329 8 18410851105690719786", "11421498 54 17774736264033423449", "12553582 1 17760645867957859187", "12592029 89 18336267864107135443", "12788726 201 17618489321964652410", "13009979 54 17699570230306510129", "13140716 1 18335984254590071104", "138480 1 18049161072848558635", "13955234 65 18336270042119849873", "140371 6 17042031370021896076", "14790565 3 18339082691358408333", "14955137 171 18263636282678063898", "15131766 46 15000225590220202956", "15420108 30 18199453390258689215", "15664445 248 17911814474095852543", "15927050 60 18266741466781571766", "16728300 4 17317579034883602778", "17138139 8 17628048390779670991", "1813 80 17763747590138392123", "18681886 176 18342170068595839488", "19591789 44 18337673121529593868", "20028762 73 18342171180860389814", "20197701 30 18338515347600241065", "20645477 70 18337952265104018855", "20739085 24 18053379903386117443", "20905425 154 17689718563451986742", "21033648 144 18040989700384941517", "21054139 6 18341885333992028807", "21197605 99 18191598643158679771", "21421861 104 18119534228153061785", "21524375 3 18409451413870734157", "21796203 349 17762374360302949611", "23366157 5 18188216381886743269", "23558518 356 17975692007003219158", "23559900 14 18196649601933735921", "23929065 36 17335322214286976344", "283562 15 17038098984313819912", "3091708 16 8899956695998552713", "3178227 256 18336559247731894040", "335352 9 18409169931158969420", "3411729 13 18336832966055540467", "38695281 34 18342176652754265327", "394222 165 18410007732663793435", "474 4 18408325492826951145", "5104073 3 18335986466677973441", "59755656 215 18188491272731739749", "59755656 520 18193269913385465596", "6138700 20 18337397020385580942", "633830 44 18341611546585038237", "6700243 42 16620127880878226326", "7364860 26 18267024955538528171", "81228 2 17544182135583414760", "8272917 22 18338239263155594461", "9841814 1 17899134915005412619", "9981440 41 18263362658806501553", "9999458 23 18335422361398824404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 942, 10, -2 }, { 57, 10, -1 }, { 11, 10, -1 }, { 112, 10, -1 }, { 307, 10, -2 }, { -4, 10, -2 }, { -818, 10, -2 }, { 36, 10, -2 }, { -605, 10, -2 }, { 2, 10, -1 }, { -11, 10, -2 }, { 122, 10, -2 }, { -106, 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 { 1134436, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 17, 12, 18, 11, 5, 4, 14, 2, 8, 10, 15, 9, 16, 7, 13, 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 { "30", "1 -0.68", "11 0.37", "12 0.28", "13 0.41", "15 0.31", "16 -0.15", "17 0.62", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "22 -0.15", "23 0.16", "24 0.28", "25 -0.15", "26 0.28", "27 0.16", "3 -0.36", "37 0.4", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "45 0.15", "49 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "8 0.37" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 7 acceptor", "3 4 5 13 cation", "3 5 6 17 cation", "5 4 8 9 10 11 rings", "6 14 15 16 18 19 20 rings", "6 5 6 13 14 15 17 rings", "6 7 21 22 23 25 27 rings" } } }, count { heavy-atom 27, 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 } } }