PC-Compounds ::= { { id { id cid 60382143 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 13, 15, 13, 15, 31, 14, 22, 7, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 12, 13, 14, 16, 17, 18, 19, 32, 20, 33, 21, 22, 21, 34, 35 }, order { single, single, double, single, single, single, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, 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 }, conformers { { x { { -17447, 10, -4 }, { 10439, 10, -4 }, { 753, 10, -4 }, { -21019, 10, -4 }, { 69003, 10, -4 }, { -60569, 10, -4 }, { -58003, 10, -4 }, { -49526, 10, -4 }, { -4477, 10, -3 }, { -35878, 10, -4 }, { -33892, 10, -4 }, { -23496, 10, -4 }, { -12693, 10, -4 }, { -22128, 10, -4 }, { 11461, 10, -4 }, { 25135, 10, -4 }, { 36, 10, -1 }, { 27103, 10, -4 }, { 48832, 10, -4 }, { 39933, 10, -4 }, { 50799, 10, -4 }, { 59963, 10, -4 }, { -70272, 10, -4 }, { -61086, 10, -4 }, { -57763, 10, -4 }, { -6626, 10, -3 }, { -50519, 10, -4 }, { -50866, 10, -4 }, { -42159, 10, -4 }, { -4606, 10, -3 }, { 3074, 10, -4 }, { 34519, 10, -4 }, { 18992, 10, -4 }, { 4148, 10, -3 }, { 60742, 10, -4 } }, y { { -15363, 10, -4 }, { -17754, 10, -4 }, { 3488, 10, -4 }, { 3477, 10, -3 }, { -16651, 10, -4 }, { -1622, 10, -4 }, { -15963, 10, -4 }, { 7997, 10, -4 }, { -21556, 10, -4 }, { 2173, 10, -4 }, { -11334, 10, -4 }, { 9266, 10, -4 }, { 942, 10, -4 }, { 23349, 10, -4 }, { -5622, 10, -4 }, { 203, 10, -4 }, { -7619, 10, -4 }, { 13494, 10, -4 }, { -2152, 10, -4 }, { 18963, 10, -4 }, { 11141, 10, -4 }, { -10152, 10, -4 }, { 1901, 10, -4 }, { -1593, 10, -4 }, { -1603, 10, -3 }, { -22489, 10, -4 }, { 1748, 10, -3 }, { 10142, 10, -4 }, { -30698, 10, -4 }, { -2424, 10, -3 }, { 13244, 10, -4 }, { -17976, 10, -4 }, { 19837, 10, -4 }, { 29289, 10, -4 }, { 15543, 10, -4 } }, z { { 2795, 10, -4 }, { 4382, 10, -4 }, { 1108, 10, -4 }, { -5263, 10, -4 }, { -8661, 10, -4 }, { 152, 10, -3 }, { -3338, 10, -4 }, { -3137, 10, -4 }, { 2123, 10, -4 }, { -1126, 10, -4 }, { 1029, 10, -4 }, { -1393, 10, -4 }, { 611, 10, -4 }, { -353, 10, -3 }, { 2912, 10, -4 }, { 2727, 10, -4 }, { -1191, 10, -4 }, { 6477, 10, -4 }, { -1357, 10, -4 }, { 6307, 10, -4 }, { 2392, 10, -4 }, { -5387, 10, -4 }, { -2156, 10, -4 }, { 12484, 10, -4 }, { -14312, 10, -4 }, { -284, 10, -4 }, { 2265, 10, -4 }, { -13813, 10, -4 }, { -3327, 10, -4 }, { 12681, 10, -4 }, { -51, 10, -3 }, { -4181, 10, -4 }, { 9921, 10, -4 }, { 93, 10, -2 }, { 2328, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03995BBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456376, 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 { 35579, 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 { "10366900 7 18040435494646902752", "10670039 82 18114182987097597204", "11315181 36 18131355219607971371", "11524674 6 16630526241356098847", "11578080 2 16952518088643586887", "12107183 9 17540522527315987040", "12166972 35 17603870022067083460", "12236239 1 17703792539276863699", "12403259 415 18333722516243135868", "12616971 3 16845566535220038940", "12788726 201 18187638064772712457", "12916748 109 18408601474841001696", "12954195 1 18340489950071700624", "13081056 2 18412260649295679480", "13288520 33 18411420618385980239", "13402501 40 18412824715528868304", "13668630 136 17489595541510500302", "13782708 43 17988923400661143062", "14251764 18 18186515523820152978", "14341114 176 18410858776112270968", "14347332 77 18338229380166925018", "15183329 4 18336270051047686394", "15196674 1 18411135874358843689", "15961568 22 18115588291876239340", "17844677 252 18342746221099406328", "18222031 100 17385721413590032228", "18927931 339 18335425664545341791", "200 152 17847061099194068083", "20645477 70 17989212534381940646", "21150785 3 17895201013204938270", "21236236 1 18342176640323128465", "21267235 1 18335425699131913963", "21682296 61 18059867121149076110", "221357 26 18413388735435769304", "22393880 68 18336823092194661360", "2297311 6 18408889533664811029", "23035841 295 18408886230750850195", "23402539 116 18411132567719393991", "23522609 53 18124628407116738744", "23557571 272 18410295796220627469", "23559900 14 18411414050816625336", "3004659 81 18408603661074222906", "335352 9 18408318896706250389", "350125 39 18410010996680558754", "3545911 37 18333731303867367155", "4073 2 18115871965854586738", "4214541 1 18412263900353800944", "46194498 28 18272376369495329212", "5104073 3 18411416219701030145", "542803 24 16153423952254330423", "59755656 215 18335139769715272918", "7495541 125 17489302031655163186", "9996256 80 18412545396921113304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43579, 10, -2 }, { 1593, 10, -2 }, { 252, 10, -2 }, { 74, 10, -2 }, { 858, 10, -2 }, { 143, 10, -2 }, { 0, 10, 0 }, { -541, 10, -2 }, { -221, 10, -2 }, { -105, 10, -2 }, { -24, 10, -2 }, { 3, 10, -1 }, { 1, 10, -2 }, { 128, 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 { 932903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 18, 15, 14, 4, 8, 11, 5, 9, 17, 7, 2, 12, 16, 6, 10, 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 { "25", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.02", "13 0.1", "14 0.54", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.07", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.48", "3 -0.49", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.56", "5 -0.56", "8 0.18", "9 0.18" } }, { 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 { 38, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 1 10 11 12 13 rings", "6 16 17 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 } } }