PC-Compounds ::= { { id { id cid 7080831 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23 }, aid2 { 14, 18, 23, 16, 17, 9, 10, 13, 11, 12, 14, 13, 16, 32, 16, 17, 19, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 15, 18, 17, 33, 20, 21, 34, 35, 22, 36, 37, 38, 39, 23, 40, 41 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 41 }, conformers { { x { { -41875, 10, -4 }, { -43545, 10, -4 }, { 43808, 10, -4 }, { 45126, 10, -4 }, { 4523, 10, -4 }, { -24117, 10, -4 }, { 24871, 10, -4 }, { 45304, 10, -4 }, { -3934, 10, -4 }, { -2018, 10, -4 }, { -18223, 10, -4 }, { -14709, 10, -4 }, { 17972, 10, -4 }, { -3784, 10, -3 }, { 24715, 10, -4 }, { 38458, 10, -4 }, { 39309, 10, -4 }, { -47313, 10, -4 }, { 5954, 10, -3 }, { -59864, 10, -4 }, { 67923, 10, -4 }, { -64196, 10, -4 }, { -53914, 10, -4 }, { -3931, 10, -4 }, { -4, 10, -3 }, { -45, 10, -2 }, { 4635, 10, -4 }, { -18235, 10, -4 }, { -24532, 10, -4 }, { -12319, 10, -4 }, { -1966, 10, -3 }, { 19575, 10, -4 }, { 19919, 10, -4 }, { 61705, 10, -4 }, { 6227, 10, -3 }, { -65295, 10, -4 }, { 6613, 10, -3 }, { 65561, 10, -4 }, { 78574, 10, -4 }, { -73629, 10, -4 }, { -5249, 10, -3 } }, y { { 15643, 10, -4 }, { -3944, 10, -4 }, { -19663, 10, -4 }, { 14169, 10, -4 }, { 2394, 10, -4 }, { 5572, 10, -4 }, { -852, 10, -3 }, { -3216, 10, -4 }, { -888, 10, -3 }, { 15366, 10, -4 }, { -7082, 10, -4 }, { 16376, 10, -4 }, { 887, 10, -4 }, { 7615, 10, -4 }, { 8436, 10, -4 }, { -11092, 10, -4 }, { 6833, 10, -4 }, { -257, 10, -4 }, { -57, 10, -2 }, { -4843, 10, -4 }, { 2854, 10, -4 }, { -11891, 10, -4 }, { -11056, 10, -4 }, { -9655, 10, -4 }, { -18309, 10, -4 }, { 16623, 10, -4 }, { 23586, 10, -4 }, { -6859, 10, -4 }, { -15418, 10, -4 }, { 1568, 10, -3 }, { 26014, 10, -4 }, { -13953, 10, -4 }, { 15973, 10, -4 }, { -16288, 10, -4 }, { -3507, 10, -4 }, { -3359, 10, -4 }, { 13517, 10, -4 }, { 735, 10, -4 }, { 885, 10, -4 }, { -16951, 10, -4 }, { -14783, 10, -4 } }, z { { 16446, 10, -4 }, { -12325, 10, -4 }, { 1363, 10, -3 }, { -18551, 10, -4 }, { 2082, 10, -4 }, { 5595, 10, -4 }, { 7526, 10, -4 }, { -2913, 10, -4 }, { 609, 10, -3 }, { 169, 10, -4 }, { 1017, 10, -4 }, { 8562, 10, -4 }, { 231, 10, -4 }, { 8003, 10, -4 }, { -8583, 10, -4 }, { 6558, 10, -4 }, { -10577, 10, -4 }, { 144, 10, -4 }, { -4845, 10, -4 }, { 31, 10, -2 }, { 4503, 10, -4 }, { -8382, 10, -4 }, { -1748, 10, -3 }, { 17033, 10, -4 }, { 2059, 10, -4 }, { -10444, 10, -4 }, { 3087, 10, -4 }, { -9945, 10, -4 }, { 4274, 10, -4 }, { 19246, 10, -4 }, { 6935, 10, -4 }, { 14273, 10, -4 }, { -14742, 10, -4 }, { -3042, 10, -4 }, { -15227, 10, -4 }, { 12325, 10, -4 }, { 2777, 10, -4 }, { 14983, 10, -4 }, { 2938, 10, -4 }, { -9843, 10, -4 }, { -27519, 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 "006C0B7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 486267, 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 { 45672, 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 { "10447042 23 18186796959541011362", "106641 1 17275097367197673840", "10912923 1 18412550885784050217", "11045977 3 14404897024946674255", "11089746 13 18411984676351403608", "11524674 6 13901905627005877885", "12166972 35 18335701662832465428", "12236239 1 18411703158282309336", "12403259 415 15482665762875012602", "12516196 113 17561082522824451632", "12616971 3 18261965041951351321", "13288520 33 17846779620576413633", "13533116 47 18336540530723626762", "13668630 136 18410014333838921823", "13760787 5 18114188518751619633", "13862211 1 18272369784919995791", "1420 363 15554451803205129839", "14251732 16 17489864968861040472", "14251752 14 18334850577346683989", "15183329 4 17458338628918442981", "15348495 7 14261343691670941263", "16079462 125 15719389568173176572", "17349148 13 18342461443582625011", "17844677 252 13623829235982604581", "17857418 61 18410571777643840619", "18222031 100 18131349726218419817", "18927931 339 17632857538796323095", "19489759 90 17632860815450317803", "200 152 18334011670847978089", "20281389 69 8358261436651639575", "20612939 158 17894917355878490940", "20645477 70 17676204641569430026", "21033648 29 16081367500841513333", "21054139 6 18342454854744616718", "21150785 3 18335982046934507342", "21267235 1 18131070481210651879", "21315763 178 18410577245031726633", "21792961 116 16298666084995704902", "22061861 79 17240482490001981147", "2303208 19 15626234506456694749", "23035841 295 18060423534483649247", "23081809 10 18410301293620588496", "23402539 116 18342740689376649309", "23522609 53 18127160573795088041", "23557571 272 16917073243493003649", "23559900 14 18188771780955732440", "29717793 49 18410580569826972254", "3004659 81 18261109669107331494", "312425 54 14907908197623836399", "314194 84 18409452483586681603", "335352 9 17894636955482523550", "34797466 226 16845579759799110280", "351380 3 18201438099558134847", "397830 11 15553866906227698155", "4015057 19 17894921762362430057", "4098825 35 17676760978164395269", "5283156 175 18341896286269260175", "5283173 99 15719384010775815277", "59755656 215 13767916898003496304", "59755656 520 12685088211415878265", "7495541 125 17275100639572688320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42993, 10, -2 }, { 1728, 10, -2 }, { 153, 10, -2 }, { 134, 10, -2 }, { 24, 10, -2 }, { 26, 10, -2 }, { -3, 10, -1 }, { -489, 10, -2 }, { -242, 10, -2 }, { -84, 10, -2 }, { 22, 10, -2 }, { 45, 10, -2 }, { -6, 10, -2 }, { -238, 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 { 916184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2381, 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, 21, 6, 17, 12, 20, 11, 22, 8, 18, 10, 13, 15, 4, 19, 3, 16, 5, 7, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.37", "11 0.3", "12 0.3", "13 0.21", "14 0.71", "15 -0.14", "16 0.69", "17 0.62", "18 0.05", "19 0.3", "2 -0.28", "20 -0.15", "22 -0.15", "23 -0.01", "3 -0.57", "32 0.37", "33 0.15", "36 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.84", "6 -0.66", "7 -0.54", "8 -0.42", "9 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 { 52, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 2 18 20 22 23 rings", "6 5 6 9 10 11 12 rings", "6 7 8 13 15 16 17 rings" } } }, count { heavy-atom 23, 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 } } }