PC-Compounds ::= { { id { id cid 16097583 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 14, 17, 21, 24, 7, 9, 12, 17, 20, 34, 19, 23, 8, 14, 10, 11, 10, 13, 25, 18, 19, 15, 26, 16, 27, 17, 16, 28, 29, 22, 30, 31, 21, 32, 33, 35, 36, 23, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, 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, 38, 39, 40, 41 }, conformers { { x { { -1984, 10, -4 }, { -306, 10, -4 }, { 24028, 10, -4 }, { -23414, 10, -4 }, { 18902, 10, -4 }, { 21326, 10, -4 }, { -10403, 10, -4 }, { -6395, 10, -4 }, { -27682, 10, -4 }, { -17283, 10, -4 }, { 6668, 10, -4 }, { -31533, 10, -4 }, { -41005, 10, -4 }, { -2712, 10, -4 }, { -44079, 10, -4 }, { -48866, 10, -4 }, { 5497, 10, -4 }, { 1705, 10, -3 }, { 9275, 10, -4 }, { 28775, 10, -4 }, { 34467, 10, -4 }, { 29593, 10, -4 }, { 31197, 10, -4 }, { 28884, 10, -4 }, { -17549, 10, -4 }, { -27467, 10, -4 }, { -44706, 10, -4 }, { -50752, 10, -4 }, { -59036, 10, -4 }, { 15542, 10, -4 }, { 1585, 10, -4 }, { 36705, 10, -4 }, { 24029, 10, -4 }, { 22112, 10, -4 }, { 39055, 10, -4 }, { 42115, 10, -4 }, { 37852, 10, -4 }, { 40785, 10, -4 }, { 20458, 10, -4 }, { 36263, 10, -4 }, { 33285, 10, -4 } }, y { { 3654, 10, -4 }, { 26578, 10, -4 }, { 24223, 10, -4 }, { 1177, 10, -4 }, { 15888, 10, -4 }, { -34677, 10, -4 }, { -1775, 10, -4 }, { -12761, 10, -4 }, { -8024, 10, -4 }, { -16711, 10, -4 }, { -18645, 10, -4 }, { 11434, 10, -4 }, { -6724, 10, -4 }, { 5644, 10, -4 }, { 12616, 10, -4 }, { 3166, 10, -4 }, { 17362, 10, -4 }, { -14386, 10, -4 }, { -28721, 10, -4 }, { 25823, 10, -4 }, { 23372, 10, -4 }, { -20273, 10, -4 }, { -30286, 10, -4 }, { 22046, 10, -4 }, { -24984, 10, -4 }, { 18184, 10, -4 }, { -13705, 10, -4 }, { 2041, 10, -3 }, { 4333, 10, -4 }, { -6503, 10, -4 }, { -32484, 10, -4 }, { 254, 10, -2 }, { 35688, 10, -4 }, { 7438, 10, -4 }, { 13424, 10, -4 }, { 30907, 10, -4 }, { -17108, 10, -4 }, { -35191, 10, -4 }, { 22755, 10, -4 }, { 2967, 10, -3 }, { 12064, 10, -4 } }, z { { -26695, 10, -4 }, { -4198, 10, -4 }, { 14516, 10, -4 }, { -15, 10, -2 }, { -12466, 10, -4 }, { -9126, 10, -4 }, { -4887, 10, -4 }, { 241, 10, -3 }, { 8027, 10, -4 }, { 10559, 10, -4 }, { 1432, 10, -4 }, { -635, 10, -3 }, { 12914, 10, -4 }, { -1448, 10, -3 }, { -1711, 10, -4 }, { 8246, 10, -4 }, { -9708, 10, -4 }, { 962, 10, -3 }, { -7694, 10, -4 }, { -8951, 10, -4 }, { 4904, 10, -4 }, { 8443, 10, -4 }, { -998, 10, -4 }, { 27693, 10, -4 }, { 17527, 10, -4 }, { -13781, 10, -4 }, { 20346, 10, -4 }, { -5184, 10, -4 }, { 1183, 10, -3 }, { 1695, 10, -3 }, { -1438, 10, -3 }, { -16478, 10, -4 }, { -9378, 10, -4 }, { -17105, 10, -4 }, { 5385, 10, -4 }, { 7106, 10, -4 }, { 14709, 10, -4 }, { -2314, 10, -4 }, { 34623, 10, -4 }, { 30369, 10, -4 }, { 28564, 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 "00F5A12F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583842, 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 { 45773, 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 { "1100329 8 17616261286147298869", "11582403 64 17488739128677726900", "11680986 33 18041012747421778267", "11725454 13 17702672205711245397", "12156800 1 14204252736104870072", "12422481 6 18116971395920013552", "12633257 1 17314210319490736032", "12741549 16 17699268985258103010", "12839892 36 17975138952601979955", "13140716 1 18042422261457319723", "16110190 28 18043229427741929304", "20510252 161 17540254246347466398", "20600515 1 17682976391866683342", "20691752 17 16587746434494637691", "20905425 154 18115893895498579751", "212916 134 18127409175038782728", "22149856 69 18115894970601147385", "22182313 1 17603298237982755335", "23352939 185 18196669401664612986", "23419403 2 17968926488202398959", "23557571 272 17762622789864828134", "23559900 14 18334016051640715109", "2748010 2 17968096391752631855", "3411729 13 18186810200540127996", "495365 180 18341606019056761693", "5104073 3 18116739390835249073", "5265222 85 17902815273098897548", "5895379 119 16626894395730956369", "6287921 2 18342450439502275570", "69474 34 18262795155770975426", "7364860 26 18335718138706444263", "81228 2 17400378753580561799", "84936 31 18343292669867506622", "9862522 239 18044356439143071581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46136, 10, -2 }, { 721, 10, -2 }, { 4, 10, 0 }, { 181, 10, -2 }, { 661, 10, -2 }, { 84, 10, -2 }, { 29, 10, -2 }, { -177, 10, -2 }, { 279, 10, -2 }, { -548, 10, -2 }, { -7, 10, -2 }, { -97, 10, -2 }, { -96, 10, -2 }, { 136, 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 { 1000914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2523, 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, 66, 21, 67, 78, 38, 158, 43, 101, 128, 117, 40, 64, 103, 132, 153, 113, 44, 107, 42, 148, 60, 62, 63, 34, 22, 160, 2, 70, 90, 29, 152, 136, 68, 85, 39, 119, 159, 92, 116, 133, 115, 9, 80, 30, 25, 46, 118, 11, 147, 61, 37, 65, 134, 100, 99, 12, 57, 95, 96, 48, 52, 120, 59, 91, 154, 32, 146, 98, 74, 114, 31, 19, 33, 82, 129, 140, 3, 137, 26, 84, 130, 56, 47, 155, 139, 41, 106, 73, 8, 16, 144, 5, 97, 104, 105, 45, 161, 102, 72, 83, 24, 6, 141, 76, 145, 14, 13, 75, 142, 88, 93, 58, 35, 4, 94, 135, 143, 71, 112, 10, 49, 127, 138, 51, 125, 110, 108, 150, 15, 87, 123, 89, 111, 17, 156, 86, 109, 126, 69, 121, 124, 79, 36, 122, 53, 151, 149, 157, 131, 54, 77, 27, 28, 7, 81, 55, 50, 18, 20, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.15", "11 0.05", "12 -0.18", "13 -0.11", "14 0.65", "15 -0.15", "16 -0.15", "17 0.63", "18 -0.15", "19 0.16", "2 -0.57", "20 0.3", "21 0.28", "22 -0.15", "23 0.16", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "34 0.37", "37 0.15", "38 0.15", "4 0.33", "5 -0.73", "6 -0.62", "7 -0.24", "8 -0.05", "9 -0.2" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "5 4 7 8 9 10 rings", "6 4 9 12 13 15 16 rings", "6 6 11 18 19 22 23 rings" } } }, count { heavy-atom 24, 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 2 } } }