PC-Compounds ::= { { id { id cid 12332647 }, 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 }, element { o, n, n, n, 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, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23 }, aid2 { 8, 5, 7, 8, 6, 11, 26, 5, 10, 6, 24, 25, 12, 14, 9, 10, 15, 16, 13, 27, 28, 17, 18, 22, 29, 30, 19, 31, 20, 32, 21, 33, 23, 34, 35, 36, 37, 23, 38, 21, 39, 43, 40, 41, 42, 44 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -16153, 10, -4 }, { -2285, 10, -4 }, { 17378, 10, -4 }, { -11824, 10, -4 }, { -1601, 10, -4 }, { 11737, 10, -4 }, { 9036, 10, -4 }, { -14395, 10, -4 }, { -26027, 10, -4 }, { -24288, 10, -4 }, { 30429, 10, -4 }, { 11568, 10, -4 }, { 36003, 10, -4 }, { 17397, 10, -4 }, { -38591, 10, -4 }, { -3532, 10, -3 }, { 22608, 10, -4 }, { 2705, 10, -4 }, { 28438, 10, -4 }, { -49496, 10, -4 }, { -4787, 10, -3 }, { 49508, 10, -4 }, { 31042, 10, -4 }, { 10017, 10, -4 }, { 18323, 10, -4 }, { 11085, 10, -4 }, { 37406, 10, -4 }, { 29552, 10, -4 }, { 29051, 10, -4 }, { 37093, 10, -4 }, { 1545, 10, -3 }, { -40083, 10, -4 }, { -34186, 10, -4 }, { 24788, 10, -4 }, { 6149, 10, -4 }, { -75, 10, -2 }, { 2558, 10, -4 }, { 35004, 10, -4 }, { -5926, 10, -3 }, { 56823, 10, -4 }, { 48704, 10, -4 }, { 53339, 10, -4 }, { -56359, 10, -4 }, { 39639, 10, -4 } }, y { { 20519, 10, -4 }, { 5351, 10, -4 }, { -19627, 10, -4 }, { -14679, 10, -4 }, { -6938, 10, -4 }, { -12266, 10, -4 }, { 14154, 10, -4 }, { 9846, 10, -4 }, { 94, 10, -3 }, { -10834, 10, -4 }, { -25223, 10, -4 }, { 23508, 10, -4 }, { -33227, 10, -4 }, { 13141, 10, -4 }, { 4384, 10, -4 }, { -19187, 10, -4 }, { 31962, 10, -4 }, { 24757, 10, -4 }, { 21593, 10, -4 }, { -4028, 10, -4 }, { -15803, 10, -4 }, { -39348, 10, -4 }, { 31004, 10, -4 }, { -18836, 10, -4 }, { -4166, 10, -4 }, { -27188, 10, -4 }, { -17142, 10, -4 }, { -31762, 10, -4 }, { -41258, 10, -4 }, { -2675, 10, -3 }, { 5856, 10, -4 }, { 13541, 10, -4 }, { -28437, 10, -4 }, { 39351, 10, -4 }, { 32623, 10, -4 }, { 27333, 10, -4 }, { 15405, 10, -4 }, { 20847, 10, -4 }, { -1391, 10, -4 }, { -31587, 10, -4 }, { -46163, 10, -4 }, { -45028, 10, -4 }, { -22363, 10, -4 }, { 37584, 10, -4 } }, z { { -11518, 10, -4 }, { -6, 10, -4 }, { 333, 10, -4 }, { 8588, 10, -4 }, { 6601, 10, -4 }, { 11423, 10, -4 }, { -959, 10, -4 }, { -5687, 10, -4 }, { -3727, 10, -4 }, { 3548, 10, -4 }, { 3752, 10, -4 }, { 9008, 10, -4 }, { -7991, 10, -4 }, { -12022, 10, -4 }, { -8851, 10, -4 }, { 5656, 10, -4 }, { 7899, 10, -4 }, { 20975, 10, -4 }, { -1313, 10, -3 }, { -6685, 10, -4 }, { 573, 10, -4 }, { -4607, 10, -4 }, { -3171, 10, -4 }, { 20035, 10, -4 }, { 1465, 10, -3 }, { -2372, 10, -4 }, { 6259, 10, -4 }, { 12516, 10, -4 }, { -1073, 10, -3 }, { -16774, 10, -4 }, { -19847, 10, -4 }, { -14503, 10, -4 }, { 11261, 10, -4 }, { 15565, 10, -4 }, { 27779, 10, -4 }, { 17964, 10, -4 }, { 26662, 10, -4 }, { -21749, 10, -4 }, { -10643, 10, -4 }, { -2133, 10, -4 }, { 3922, 10, -4 }, { -13143, 10, -4 }, { 2265, 10, -4 }, { -4035, 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 "00BC2E6700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 771358, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35549, 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 { "107951 10 17170681266292562560", "1100329 8 18051698746071146401", "11045515 52 18045224834596652534", "11578080 2 16300602319717207878", "11963148 33 17466219047714813099", "12236239 1 14475306502315105156", "12730499 353 18194973065707916395", "13140716 1 18187071846475545355", "13149001 5 17973137574887321637", "13533116 47 18341890840578120691", "13540713 4 18114178670903462091", "14508225 48 18195525883738709710", "14790565 3 16968857767550955540", "15475509 8 17838619951233591573", "15502722 9 18335701701565830959", "17980427 26 17700114775940718533", "20028762 73 17257382263153053987", "20600515 1 17831547939387891456", "20642791 239 17825953624062190764", "20691752 17 16732973228884080473", "21120745 212 17984433932245913192", "22182313 1 17968099789272541211", "23419403 2 17981853425362806368", "23557571 272 17981604862683886726", "23559900 14 18336255765411440307", "2748010 2 18113889499202808707", "3298306 158 18266184018543879430", "350125 39 18261387789984005821", "4280585 95 18189889817204983586", "5104073 3 18187079586286103531", "5265222 85 17902803195545469716", "57527585 103 17175508941992477090", "59755656 215 18115019822524903324", "6442390 28 17691684906099657033", "6669772 16 18127696152786205236", "70251023 43 18408324354903529451", "7364860 26 18410849992703469834", "7471813 234 18201434740419001022", "81228 2 17835242242606949426", "9709674 26 18333730243174287203", "9925002 15 17908727041703607368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45252, 10, -2 }, { 838, 10, -2 }, { 475, 10, -2 }, { 131, 10, -2 }, { 52, 10, -1 }, { 154, 10, -2 }, { 24, 10, -2 }, { 706, 10, -2 }, { -231, 10, -2 }, { -855, 10, -2 }, { 13, 10, -2 }, { -28, 10, -2 }, { -74, 10, -2 }, { 81, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 971805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 25, 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, 1, 7, 10, 6, 9, 12, 11, 5, 4, 8, 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 -0.57", "10 0.18", "11 0.27", "12 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.24", "20 -0.15", "21 -0.15", "23 -0.15", "26 0.36", "3 -0.9", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.63", "43 0.15", "44 0.15", "5 0.45", "6 0.33", "7 0.12", "8 0.54", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 22 hydrophobe", "1 3 cation", "1 3 donor", "6 2 4 5 8 9 10 rings", "6 7 12 14 17 19 23 rings", "6 9 10 15 16 20 21 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 1 } } }