PC-Compounds ::= { { id { id cid 1016023 }, 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 { cl, f, f, f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 26, 19, 19, 19, 16, 18, 13, 29, 44, 29, 10, 13, 14, 12, 12, 13, 15, 19, 17, 20, 16, 33, 21, 22, 34, 23, 24, 25, 35, 23, 36, 26, 29, 37, 27, 28, 26, 38, 30, 39, 31, 40, 32, 41, 32, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 13, right 15, rtop 33, rbottom 16, parity opposite, type planar } }, 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 { { 53749, 10, -4 }, { 982, 10, -4 }, { 20764, 10, -4 }, { 18747, 10, -4 }, { -24951, 10, -4 }, { -3039, 10, -4 }, { 13821, 10, -4 }, { 29202, 10, -4 }, { 1819, 10, -3 }, { 22964, 10, -4 }, { 187, 10, -4 }, { 12603, 10, -4 }, { 4222, 10, -4 }, { 26449, 10, -4 }, { -12268, 10, -4 }, { -2445, 10, -3 }, { 21751, 10, -4 }, { -37316, 10, -4 }, { 13288, 10, -4 }, { 39568, 10, -4 }, { -35515, 10, -4 }, { 30066, 10, -4 }, { -44206, 10, -4 }, { -4041, 10, -3 }, { 47882, 10, -4 }, { 43132, 10, -4 }, { -52858, 10, -4 }, { -30985, 10, -4 }, { 24673, 10, -4 }, { -55851, 10, -4 }, { -33978, 10, -4 }, { -46412, 10, -4 }, { -14404, 10, -4 }, { 11798, 10, -4 }, { 43478, 10, -4 }, { -37488, 10, -4 }, { -54229, 10, -4 }, { 58033, 10, -4 }, { -60427, 10, -4 }, { -21212, 10, -4 }, { -65531, 10, -4 }, { -26635, 10, -4 }, { -48743, 10, -4 }, { 10246, 10, -4 } }, y { { -37287, 10, -4 }, { 50607, 10, -4 }, { 51398, 10, -4 }, { 47578, 10, -4 }, { 706, 10, -3 }, { -46, 10, -3 }, { -41728, 10, -4 }, { -45636, 10, -4 }, { 9647, 10, -4 }, { 22443, 10, -4 }, { 23034, 10, -4 }, { 30361, 10, -4 }, { 8997, 10, -4 }, { -1421, 10, -4 }, { 27714, 10, -4 }, { 19778, 10, -4 }, { -14149, 10, -4 }, { 2914, 10, -4 }, { 45003, 10, -4 }, { 26, 10, -4 }, { 24348, 10, -4 }, { -25284, 10, -4 }, { 13179, 10, -4 }, { -10784, 10, -4 }, { -1111, 10, -3 }, { -23764, 10, -4 }, { -16123, 10, -4 }, { -18898, 10, -4 }, { -38309, 10, -4 }, { -29438, 10, -4 }, { -32213, 10, -4 }, { -37482, 10, -4 }, { 38241, 10, -4 }, { -15587, 10, -4 }, { 9775, 10, -4 }, { 34236, 10, -4 }, { 12826, 10, -4 }, { -9758, 10, -4 }, { -10118, 10, -4 }, { -1518, 10, -3 }, { -33545, 10, -4 }, { -38478, 10, -4 }, { -47848, 10, -4 }, { -50497, 10, -4 } }, z { { 6037, 10, -4 }, { -4883, 10, -4 }, { 4232, 10, -4 }, { -17142, 10, -4 }, { -713, 10, -4 }, { 4639, 10, -4 }, { 3476, 10, -4 }, { -12796, 10, -4 }, { 797, 10, -4 }, { -195, 10, -3 }, { 12, 10, -3 }, { -2361, 10, -4 }, { 2251, 10, -4 }, { 1986, 10, -4 }, { 46, 10, -3 }, { 3027, 10, -4 }, { -1449, 10, -4 }, { 3107, 10, -4 }, { -5043, 10, -4 }, { 6635, 10, -4 }, { 9016, 10, -4 }, { -249, 10, -4 }, { 9137, 10, -4 }, { 132, 10, -4 }, { 7834, 10, -4 }, { 4392, 10, -4 }, { 3614, 10, -4 }, { -6264, 10, -4 }, { -397, 10, -3 }, { 729, 10, -4 }, { -915, 10, -3 }, { -5653, 10, -4 }, { -771, 10, -4 }, { -556, 10, -3 }, { 9444, 10, -4 }, { 12904, 10, -4 }, { 13168, 10, -4 }, { 11482, 10, -4 }, { 8595, 10, -4 }, { -9219, 10, -4 }, { 3451, 10, -4 }, { -1413, 10, -3 }, { -7902, 10, -4 }, { 913, 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 "000F80D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056095, 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 { 50842, 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 { "10319688 45 18193552268840313152", "10622 236 17770766103982919207", "11014199 57 18411139104248148755", "11069576 57 18051116292744652191", "11135926 11 17977660137312489205", "11136131 41 17902778993019089394", "11756154 67 18195534696684689991", "11963148 33 18192147093292492690", "12107183 9 18341060640574275497", "1361 2 18193274315916308880", "138480 1 18410292540308096367", "13911987 19 17180817771168767069", "144659 178 18409173199069931854", "14790565 3 17401207171563344005", "15250474 111 18269838782425742771", "15320467 1 18339360885064819155", "15361156 5 18045521732986013610", "15400415 2 16825304413348388392", "17492 89 18338516447544496075", "18608769 82 18268708300195601050", "19301676 85 18121209884612881103", "19319366 153 17620469546948930685", "20028762 73 17982453994845135316", "21133410 52 18125145281515128686", "21796203 349 17975455448483306546", "229767 44 17982178812174978673", "23559900 14 18339349847383282521", "325973 47 18122343755319791451", "3882209 13 17978186601223916263", "4409770 3 17756700837011209989", "463206 1 18335709282146432307", "5080951 261 17102263794382469746", "5265222 85 17042343640357159630", "5309563 4 18410008814916553458", "56633871 153 18340213973312323865", "613672 6 18266436759741097319", "7097593 13 18412267207684171853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60515, 10, -2 }, { 1128, 10, -2 }, { 808, 10, -2 }, { 91, 10, -2 }, { 301, 10, -2 }, { 484, 10, -2 }, { 12, 10, -2 }, { -1402, 10, -2 }, { -209, 10, -2 }, { -283, 10, -2 }, { 236, 10, -2 }, { -8, 10, -2 }, { 11, 10, -2 }, { -148, 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 { 1345151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3243, 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, 11, 28, 33, 32, 7, 15, 8, 22, 18, 26, 29, 24, 14, 6, 34, 3, 16, 30, 23, 4, 17, 10, 5, 27, 31, 25, 2, 9, 19, 13, 21, 20, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.51", "11 0.03", "12 0.37", "13 0.62", "14 0.12", "15 -0.11", "16 0.09", "17 -0.15", "18 0.09", "19 1.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 0.05", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.28", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.11" } }, { 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 { 52, 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 { "10", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 29 anion", "5 5 16 18 21 23 rings", "5 9 10 11 12 13 rings", "6 14 17 20 22 25 26 rings", "6 24 27 28 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }