PC-Compounds ::= { { id { id cid 59074069 }, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 10, 5, 11, 22, 6, 15, 25, 6, 9, 10, 8, 9, 13, 10, 14, 12, 20, 21, 18, 23, 24, 16, 26, 17, 27, 19, 28, 29, 17, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 1727, 10, -4 }, { 1051, 10, -3 }, { -20042, 10, -4 }, { -15273, 10, -4 }, { -7649, 10, -4 }, { -5433, 10, -4 }, { 17428, 10, -4 }, { 19718, 10, -4 }, { 37, 10, -2 }, { 8444, 10, -4 }, { -31794, 10, -4 }, { -42864, 10, -4 }, { 28242, 10, -4 }, { 32831, 10, -4 }, { -16061, 10, -4 }, { 41291, 10, -4 }, { 43583, 10, -4 }, { -39007, 10, -4 }, { -29352, 10, -4 }, { -29684, 10, -4 }, { -3581, 10, -3 }, { -20199, 10, -4 }, { -51836, 10, -4 }, { -45514, 10, -4 }, { -23192, 10, -4 }, { 26717, 10, -4 }, { 34882, 10, -4 }, { -8009, 10, -4 }, { -15095, 10, -4 }, { 49666, 10, -4 }, { 53745, 10, -4 }, { -30777, 10, -4 }, { -47551, 10, -4 }, { -36036, 10, -4 }, { -30072, 10, -4 }, { -3049, 10, -3 }, { -37731, 10, -4 } }, y { { 25284, 10, -4 }, { -25447, 10, -4 }, { 9544, 10, -4 }, { -17996, 10, -4 }, { 4106, 10, -4 }, { -8691, 10, -4 }, { 868, 10, -3 }, { -4544, 10, -4 }, { 13605, 10, -4 }, { -138, 10, -2 }, { 5303, 10, -4 }, { 15728, 10, -4 }, { 17393, 10, -4 }, { -911, 10, -3 }, { -30334, 10, -4 }, { 12821, 10, -4 }, { -414, 10, -4 }, { 29139, 10, -4 }, { -31266, 10, -4 }, { 372, 10, -3 }, { -3877, 10, -4 }, { 18571, 10, -4 }, { 11976, 10, -4 }, { 17236, 10, -4 }, { -15478, 10, -4 }, { 27763, 10, -4 }, { -1939, 10, -3 }, { -31254, 10, -4 }, { -38734, 10, -4 }, { 19588, 10, -4 }, { -397, 10, -3 }, { 33899, 10, -4 }, { 35979, 10, -4 }, { 27977, 10, -4 }, { -40728, 10, -4 }, { -23086, 10, -4 }, { -30738, 10, -4 } }, z { { -6954, 10, -4 }, { 7125, 10, -4 }, { -3827, 10, -4 }, { 3801, 10, -4 }, { -1756, 10, -4 }, { 1794, 10, -4 }, { -1773, 10, -4 }, { 19, 10, -2 }, { -3746, 10, -4 }, { 3861, 10, -4 }, { 3279, 10, -4 }, { 2115, 10, -4 }, { -3615, 10, -4 }, { 3751, 10, -4 }, { -3529, 10, -4 }, { -1766, 10, -4 }, { 1911, 10, -4 }, { 8203, 10, -4 }, { -10775, 10, -4 }, { 13924, 10, -4 }, { -1113, 10, -4 }, { -8472, 10, -4 }, { 7177, 10, -4 }, { -8421, 10, -4 }, { 9555, 10, -4 }, { -6484, 10, -4 }, { 6619, 10, -4 }, { -10917, 10, -4 }, { 3435, 10, -4 }, { -3197, 10, -4 }, { 3349, 10, -4 }, { 2794, 10, -4 }, { 787, 10, -3 }, { 18675, 10, -4 }, { -16228, 10, -4 }, { -17969, 10, -4 }, { -3743, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385661500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567747, 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 { 45694, 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 { "10062212 137 18261945332277968562", "10493431 412 18410013225673912777", "10967382 1 18335419015761627776", "11132069 177 18409441510177309592", "11578080 2 17416116424528448355", "12644460 14 17896885352684728000", "12788726 201 18267859669838202619", "13140716 1 18334852831745253818", "13583140 156 16298933278214567972", "14178342 30 18267006422907718072", "14790565 3 18336840675707317244", "15196674 1 18336265743068537000", "15442244 35 18337107964126512732", "16945 1 18263067834986674294", "19591789 44 18049443639068709374", "20157964 124 17906733601859846729", "20261772 1 18337684108493956243", "20739085 24 17831036631937003617", "21041028 32 17975424830099692283", "21267235 1 18335990881967370594", "21501502 16 18335699511469957758", "21524375 3 18335704901680405041", "22112679 90 18116685531001435850", "23184049 59 18261397693603369369", "2334 1 18190459548784554002", "23402539 116 18343012268548276116", "23557571 272 18201164368391706014", "23558518 356 17899701442323569736", "23559900 14 17689429808363336256", "25147074 1 18260260893670532986", "2748010 2 18334857272762607998", "335352 9 18337110043323421886", "34934 24 18334008380755303898", "350125 39 18192437578713976761", "5104073 3 18262229028280214632", "58807428 26 18260535720011554810", "59554788 170 18120942702632333374", "633830 44 17914335676223497213", "6438718 38 18202281454746264631", "69090 78 18408601448606837673", "7164475 11 18197495332022463503", "7832392 63 18409729573412182690", "81228 2 17972870638285217233", "8272917 22 17981048514295314833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36931, 10, -2 }, { 751, 10, -2 }, { 359, 10, -2 }, { 81, 10, -2 }, { 43, 10, -2 }, { 156, 10, -2 }, { 3, 10, -2 }, { -362, 10, -2 }, { -54, 10, -2 }, { -388, 10, -2 }, { 31, 10, -2 }, { -21, 10, -2 }, { 9, 10, -2 }, { -147, 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 { 78181, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 10, 11, 8, 4, 6, 9, 5, 2, 3, 7, 13, 12 } } } } }, 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 -0.57", "10 0.47", "11 0.37", "13 -0.15", "14 -0.15", "15 0.37", "16 -0.15", "17 -0.15", "2 -0.57", "22 0.4", "25 0.4", "26 0.15", "27 0.15", "3 -0.87", "30 0.15", "31 0.15", "4 -0.87", "5 0.11", "6 0.11", "7 0.09", "8 0.09", "9 0.47" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 5 6 7 8 9 10 rings", "6 7 8 13 14 16 17 rings" } } }, count { heavy-atom 19, 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 21 } } }