PC-Compounds ::= { { id { id cid 10471670 }, 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 }, element { o, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 3, 4, 8, 7, 26, 27, 5, 11, 6, 12, 8, 10, 9, 28, 29, 30, 17, 31, 32, 13, 15, 33, 16, 34, 14, 19, 18, 20, 16, 35, 36, 37, 38, 39, 21, 23, 22, 40, 24, 41, 22, 42, 43, 25, 44, 25, 45, 46 }, order { double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 42, 43, 44, 45, 46 }, conformers { { x { { -8973, 10, -4 }, { 2106, 10, -3 }, { 27593, 10, -4 }, { 27384, 10, -4 }, { 1749, 10, -3 }, { 5533, 10, -4 }, { 28803, 10, -4 }, { 7546, 10, -4 }, { 35622, 10, -4 }, { -8071, 10, -4 }, { 40969, 10, -4 }, { 21315, 10, -4 }, { -20085, 10, -4 }, { -27441, 10, -4 }, { 44527, 10, -4 }, { 34868, 10, -4 }, { 36505, 10, -4 }, { -38991, 10, -4 }, { -24059, 10, -4 }, { -23589, 10, -4 }, { -42844, 10, -4 }, { -35415, 10, -4 }, { -46348, 10, -4 }, { -31019, 10, -4 }, { -42378, 10, -4 }, { 37414, 10, -4 }, { 21694, 10, -4 }, { 345, 10, -2 }, { 18833, 10, -4 }, { 899, 10, -4 }, { 45714, 10, -4 }, { 30046, 10, -4 }, { 48565, 10, -4 }, { 14016, 10, -4 }, { 54995, 10, -4 }, { 3788, 10, -3 }, { 41427, 10, -4 }, { 26541, 10, -4 }, { 42284, 10, -4 }, { -18379, 10, -4 }, { -148, 10, -2 }, { -51686, 10, -4 }, { -38504, 10, -4 }, { -55259, 10, -4 }, { -27936, 10, -4 }, { -48158, 10, -4 } }, y { { 27393, 10, -4 }, { -4266, 10, -4 }, { -16314, 10, -4 }, { 664, 10, -3 }, { 15996, 10, -4 }, { 10101, 10, -4 }, { -26811, 10, -4 }, { -2132, 10, -4 }, { -39477, 10, -4 }, { 16085, 10, -4 }, { 8914, 10, -4 }, { 28228, 10, -4 }, { 9059, 10, -4 }, { 643, 10, -4 }, { 21119, 10, -4 }, { 30642, 10, -4 }, { -50123, 10, -4 }, { -5841, 10, -4 }, { 11054, 10, -4 }, { -1479, 10, -4 }, { -3721, 10, -4 }, { 4674, 10, -4 }, { -14258, 10, -4 }, { -9874, 10, -4 }, { -1625, 10, -3 }, { -13609, 10, -4 }, { -20223, 10, -4 }, { -22726, 10, -4 }, { -29291, 10, -4 }, { -9655, 10, -4 }, { -37087, 10, -4 }, { -43502, 10, -4 }, { 1557, 10, -4 }, { 35833, 10, -4 }, { 23198, 10, -4 }, { 40059, 10, -4 }, { -59088, 10, -4 }, { -52977, 10, -4 }, { -46529, 10, -4 }, { 1757, 10, -3 }, { 3314, 10, -4 }, { -8605, 10, -4 }, { 6229, 10, -4 }, { -19345, 10, -4 }, { -11429, 10, -4 }, { -22784, 10, -4 } }, z { { -3707, 10, -4 }, { 7145, 10, -4 }, { 11788, 10, -4 }, { 1612, 10, -4 }, { -1483, 10, -4 }, { 2427, 10, -4 }, { 752, 10, -4 }, { 7651, 10, -4 }, { 5902, 10, -4 }, { 1229, 10, -4 }, { -863, 10, -4 }, { -7336, 10, -4 }, { 5645, 10, -4 }, { -2859, 10, -4 }, { -6675, 10, -4 }, { -9869, 10, -4 }, { -4915, 10, -4 }, { 2125, 10, -4 }, { 1887, 10, -3 }, { -16196, 10, -4 }, { 15464, 10, -4 }, { 23771, 10, -4 }, { -6376, 10, -4 }, { -24501, 10, -4 }, { -19601, 10, -4 }, { 15811, 10, -4 }, { 20168, 10, -4 }, { -7688, 10, -4 }, { -3105, 10, -4 }, { 11689, 10, -4 }, { 9451, 10, -4 }, { 14439, 10, -4 }, { 1547, 10, -4 }, { -9933, 10, -4 }, { -8739, 10, -4 }, { -14385, 10, -4 }, { -1017, 10, -4 }, { -8435, 10, -4 }, { -1349, 10, -3 }, { 25466, 10, -4 }, { -20438, 10, -4 }, { 19507, 10, -4 }, { 34067, 10, -4 }, { -2759, 10, -4 }, { -34799, 10, -4 }, { -26072, 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 "009FC8F600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6501, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35642, 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 { "10622 236 18129922534678179527", "11069576 57 18270096007442659862", "11135926 11 18335139847182381150", "11488393 25 18186798059479959138", "11991303 11 17390522036555902412", "12107183 9 17908438956688014873", "12236239 1 18129391552176429921", "12788726 201 17775293802560250779", "13009979 54 17987796298390207010", "13383661 66 17474972289653032022", "13911987 19 17825676822005280260", "14114206 34 17099751439997919314", "14844126 61 17037531077915489586", "15842332 3 18202570561726606497", "17138139 8 17624958813964986135", "17349148 13 18335127731106305712", "1813 80 18125451804319122862", "19319366 153 18054777649037551966", "200 152 18335980982046771201", "20028762 73 18341610473581549438", "20101258 96 17903929850975678818", "20511986 3 18201435913362265729", "20645477 70 18113610222679557136", "20693207 138 17313116210942543011", "21054139 6 18198619024605947974", "235170 7 17458615757187796767", "23557571 272 15864346991252576781", "23566358 27 18337967700747112194", "23598288 3 18131073675854313641", "4280585 95 17902212431146351930", "5265222 85 15625391297757422476", "602551 16 16486701379968064189", "6669772 16 18337967800375191054", "70251023 43 18263072241544265283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50364, 10, -2 }, { 998, 10, -2 }, { 444, 10, -2 }, { 184, 10, -2 }, { 238, 10, -2 }, { 528, 10, -2 }, { -9, 10, -2 }, { 381, 10, -2 }, { -1, 10, 0 }, { -889, 10, -2 }, { -91, 10, -2 }, { 279, 10, -2 }, { 22, 10, -2 }, { -251, 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 { 1118194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2716, 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 { 2, 56, 38, 20, 6, 44, 17, 33, 47, 7, 48, 41, 25, 15, 30, 54, 46, 43, 26, 39, 23, 32, 12, 50, 8, 22, 55, 21, 28, 24, 37, 27, 18, 42, 19, 52, 29, 16, 40, 35, 53, 10, 49, 5, 14, 51, 45, 13, 31, 9, 34, 11, 36, 4, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.57", "11 -0.15", "12 -0.15", "13 0.09", "15 -0.15", "16 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.26", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "6 -0.09", "8 -0.3" } }, { 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 { "7", "1 1 acceptor", "1 17 hydrophobe", "1 2 cation", "5 2 4 5 6 8 rings", "6 13 14 18 19 21 22 rings", "6 14 18 20 23 24 25 rings", "6 4 5 11 12 15 16 rings" } } }, count { heavy-atom 25, 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 1 } } }