PC-Compounds ::= { { id { id cid 26216 }, 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 }, element { o, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 5, 6, 7, 11, 13, 14, 14, 19, 8, 21, 22, 9, 23, 24, 11, 25, 26, 10, 27, 28, 10, 29, 30, 31, 32, 12, 33, 34, 35, 36, 15, 16, 17, 37, 38, 18, 39, 40, 41, 42, 20, 43, 20, 44, 45 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 7, bottom 12, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { -29289, 10, -4 }, { 24051, 10, -4 }, { -1152, 10, -3 }, { -1681, 10, -3 }, { 30613, 10, -4 }, { 30785, 10, -4 }, { 9919, 10, -4 }, { 45289, 10, -4 }, { 45466, 10, -4 }, { 52809, 10, -4 }, { 2206, 10, -4 }, { 2551, 10, -4 }, { -1738, 10, -3 }, { -19748, 10, -4 }, { -7774, 10, -4 }, { -29463, 10, -4 }, { -14655, 10, -4 }, { -37362, 10, -4 }, { -24692, 10, -4 }, { -34995, 10, -4 }, { 2614, 10, -3 }, { 29922, 10, -4 }, { 30134, 10, -4 }, { 25894, 10, -4 }, { 8858, 10, -4 }, { 5532, 10, -4 }, { 45909, 10, -4 }, { 50078, 10, -4 }, { 50373, 10, -4 }, { 46092, 10, -4 }, { 5368, 10, -3 }, { 62988, 10, -4 }, { 6349, 10, -4 }, { 2751, 10, -4 }, { 11822, 10, -4 }, { -5706, 10, -4 }, { 112, 10, -4 }, { -3164, 10, -4 }, { -31143, 10, -4 }, { -7353, 10, -4 }, { -22205, 10, -4 }, { -19662, 10, -4 }, { -45273, 10, -4 }, { -22428, 10, -4 }, { -41006, 10, -4 } }, y { { 21746, 10, -4 }, { -4902, 10, -4 }, { 6088, 10, -4 }, { -16612, 10, -4 }, { 8092, 10, -4 }, { -12677, 10, -4 }, { -3041, 10, -4 }, { 6311, 10, -4 }, { -15135, 10, -4 }, { -2037, 10, -4 }, { 4072, 10, -4 }, { -3469, 10, -4 }, { 19011, 10, -4 }, { -5644, 10, -4 }, { 30003, 10, -4 }, { -3799, 10, -4 }, { 40972, 10, -4 }, { -1491, 10, -3 }, { -27198, 10, -4 }, { -2687, 10, -3 }, { 13727, 10, -4 }, { 14298, 10, -4 }, { -7551, 10, -4 }, { -22428, 10, -4 }, { 2601, 10, -4 }, { -12911, 10, -4 }, { 1431, 10, -4 }, { 16118, 10, -4 }, { -20546, 10, -4 }, { -21526, 10, -4 }, { 3614, 10, -4 }, { -4065, 10, -4 }, { 13952, 10, -4 }, { -14353, 10, -4 }, { -992, 10, -4 }, { -628, 10, -4 }, { 25727, 10, -4 }, { 34337, 10, -4 }, { 528, 10, -3 }, { 48404, 10, -4 }, { 46105, 10, -4 }, { 36832, 10, -4 }, { -14286, 10, -4 }, { -3629, 10, -3 }, { -35667, 10, -4 } }, z { { 4079, 10, -4 }, { 2, 10, -4 }, { 3805, 10, -4 }, { 7806, 10, -4 }, { 2025, 10, -4 }, { -10495, 10, -4 }, { -3281, 10, -4 }, { 5951, 10, -4 }, { -6981, 10, -4 }, { -435, 10, -3 }, { 7908, 10, -4 }, { 2118, 10, -3 }, { 2378, 10, -4 }, { 993, 10, -4 }, { -2068, 10, -4 }, { -8327, 10, -4 }, { -1005, 10, -3 }, { -11067, 10, -4 }, { 4875, 10, -4 }, { -4383, 10, -4 }, { 10251, 10, -4 }, { -7006, 10, -4 }, { -20184, 10, -4 }, { -11632, 10, -4 }, { -12653, 10, -4 }, { -5174, 10, -4 }, { 15764, 10, -4 }, { 6952, 10, -4 }, { -1515, 10, -3 }, { 192, 10, -3 }, { -13711, 10, -4 }, { -847, 10, -4 }, { 9916, 10, -4 }, { 20096, 10, -4 }, { 26503, 10, -4 }, { 27803, 10, -4 }, { -8343, 10, -4 }, { 6872, 10, -4 }, { -13973, 10, -4 }, { -13397, 10, -4 }, { -4005, 10, -4 }, { -18864, 10, -4 }, { -18479, 10, -4 }, { 10349, 10, -4 }, { -638, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000666800000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 582182, 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 { 30446, 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 { "10670039 82 18264502831512661148", "11045515 52 18261107538740366589", "11101153 10 18264497359523781204", "11405975 8 18201442411731712946", "11578080 2 17489293226735284921", "11833330 49 18335698372992647753", "12173636 292 18192148187838265821", "12403259 226 18343016727214796824", "12500047 106 18193559952626437508", "12553582 1 18194141808556761111", "12788726 201 18334848386084869769", "12969540 114 18117547432554818197", "13544653 18 17846221119386522546", "14508225 48 18339353167066000365", "14790565 3 18195247716045722001", "15475509 8 18412820301283741615", "15961568 22 18190456259331151380", "17134986 127 17543342757435456669", "17349148 13 17530963601210997962", "17357779 13 18200859786142620997", "17539 30 18412252927002451901", "1813 80 18127433334620030863", "19141452 34 18201447977856263171", "200 152 17561084722053668994", "20645477 56 18267594502688544152", "20671657 53 18267871772828754175", "20693207 138 17844264946988749142", "20871999 31 18337378392906365349", "21065201 7 18340484470500455138", "21285901 2 18201997707853005119", "21304303 282 17685451465481391509", "21524375 3 17610908880712364665", "221490 88 18201725055103123070", "22393880 68 18269843013137731134", "23175994 123 18263926712603492407", "23402539 116 18410287042702640639", "23419403 2 17346016957404330184", "23526113 38 17681272483977283755", "23557571 272 18272374157028060548", "23559900 14 17986389989249438374", "2871803 45 18341610442984314006", "44062 13 18197786505499656182", "46194498 28 17543597157465900479", "5104073 3 18131069308326027562", "5283173 99 18335125488917047405", "58051976 100 18200879474404600630", "6913067 236 17986086708380413642", "7364860 26 17689711291903185505", "7399639 24 18057308682366696184", "81228 2 18410855473482789921", "9709674 26 18272094846883841294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39078, 10, -2 }, { 867, 10, -2 }, { 365, 10, -2 }, { 121, 10, -2 }, { 1064, 10, -2 }, { 343, 10, -2 }, { 34, 10, -2 }, { -445, 10, -2 }, { -222, 10, -2 }, { -439, 10, -2 }, { -96, 10, -2 }, { -4, 10, -2 }, { -14, 10, -2 }, { 52, 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 { 797923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2244, 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 { 7, 68, 158, 178, 46, 62, 188, 79, 180, 167, 194, 37, 170, 184, 119, 146, 192, 142, 63, 187, 179, 151, 173, 135, 106, 43, 144, 156, 127, 33, 159, 124, 165, 105, 189, 134, 181, 162, 172, 148, 152, 99, 74, 114, 171, 81, 190, 128, 147, 65, 54, 66, 129, 25, 69, 118, 56, 161, 51, 104, 149, 157, 169, 140, 27, 139, 130, 112, 109, 182, 96, 64, 8, 141, 58, 97, 132, 121, 123, 20, 110, 34, 122, 177, 42, 57, 82, 103, 113, 24, 52, 94, 116, 155, 125, 11, 91, 92, 115, 120, 61, 93, 185, 59, 77, 15, 36, 143, 53, 100, 86, 164, 44, 78, 13, 48, 186, 101, 85, 28, 22, 98, 145, 67, 80, 195, 75, 95, 150, 73, 30, 18, 88, 35, 107, 89, 191, 166, 138, 32, 137, 193, 153, 83, 87, 19, 41, 196, 40, 154, 60, 183, 72, 90, 49, 47, 84, 117, 131, 108, 26, 176, 111, 70, 136, 55, 168, 160, 45, 76, 71, 126, 102, 133, 163, 23, 174, 50, 38, 175, 39, 12, 31, 9, 29, 10, 21, 5, 4, 16, 14, 2, 17, 1, 6, 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 { "19", "1 -0.57", "11 0.3", "13 0.57", "14 0.43", "15 0.06", "16 -0.15", "18 -0.15", "19 0.16", "2 -0.81", "20 -0.15", "3 -0.48", "39 0.15", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "5 0.27", "6 0.27", "7 0.27" } }, { 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 { 72, 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 { "6", "1 1 acceptor", "1 17 hydrophobe", "1 2 cation", "1 4 acceptor", "6 2 5 6 8 9 10 rings", "6 4 14 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }