PC-Compounds ::= { { id { id cid 52227649 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 28, 22, 29, 5, 8, 13, 11, 12, 14, 7, 7, 13, 9, 10, 30, 10, 31, 32, 33, 34, 15, 18, 35, 13, 36, 37, 16, 38, 39, 17, 19, 17, 40, 41, 20, 23, 24, 21, 42, 22, 43, 22, 25, 44, 26, 45, 27, 46, 27, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 18, bottom 15, below 35, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 44183, 10, -4 }, { 53675, 10, -4 }, { -3757, 10, -3 }, { -10461, 10, -4 }, { -43769, 10, -4 }, { -22197, 10, -4 }, { -34318, 10, -4 }, { -44176, 10, -4 }, { -56721, 10, -4 }, { -43897, 10, -4 }, { -1456, 10, -4 }, { -1453, 10, -3 }, { -24438, 10, -4 }, { -4789, 10, -4 }, { 13266, 10, -4 }, { 8786, 10, -4 }, { 18127, 10, -4 }, { -4002, 10, -4 }, { 222, 10, -2 }, { 31737, 10, -4 }, { 35729, 10, -4 }, { 40495, 10, -4 }, { -13445, 10, -4 }, { 3122, 10, -4 }, { -15763, 10, -4 }, { 806, 10, -4 }, { -8636, 10, -4 }, { 50442, 10, -4 }, { 57602, 10, -4 }, { -43788, 10, -4 }, { -60567, 10, -4 }, { -64379, 10, -4 }, { -42909, 10, -4 }, { -39141, 10, -4 }, { -4165, 10, -4 }, { -19288, 10, -4 }, { -5938, 10, -4 }, { -3795, 10, -4 }, { -1181, 10, -3 }, { 736, 10, -3 }, { 13365, 10, -4 }, { 18567, 10, -4 }, { 355, 10, -2 }, { -19095, 10, -4 }, { 10505, 10, -4 }, { -23123, 10, -4 }, { 6345, 10, -4 }, { -10443, 10, -4 }, { 42925, 10, -4 }, { 56609, 10, -4 }, { 56886, 10, -4 }, { 52479, 10, -4 }, { 55457, 10, -4 }, { 68378, 10, -4 } }, y { { -961, 10, -4 }, { 11527, 10, -4 }, { 14311, 10, -4 }, { 475, 10, -3 }, { 14525, 10, -4 }, { 19572, 10, -4 }, { 17745, 10, -4 }, { 11217, 10, -4 }, { 2988, 10, -4 }, { -2652, 10, -4 }, { -1928, 10, -4 }, { 18074, 10, -4 }, { 17398, 10, -4 }, { 4975, 10, -4 }, { 1846, 10, -4 }, { 11978, 10, -4 }, { 8091, 10, -4 }, { -17024, 10, -4 }, { -1122, 10, -4 }, { 11321, 10, -4 }, { 2067, 10, -4 }, { 8278, 10, -4 }, { -22449, 10, -4 }, { -25352, 10, -4 }, { -36205, 10, -4 }, { -39107, 10, -4 }, { -44533, 10, -4 }, { -13773, 10, -4 }, { 24443, 10, -4 }, { 19442, 10, -4 }, { -1299, 10, -4 }, { 5769, 10, -4 }, { -365, 10, -3 }, { -1055, 10, -3 }, { 1416, 10, -4 }, { 23604, 10, -4 }, { 24137, 10, -4 }, { -5315, 10, -4 }, { 9695, 10, -4 }, { 2285, 10, -3 }, { 957, 10, -3 }, { -5967, 10, -4 }, { 16286, 10, -4 }, { -16075, 10, -4 }, { -21441, 10, -4 }, { -40427, 10, -4 }, { -45593, 10, -4 }, { -55242, 10, -4 }, { -21723, 10, -4 }, { -14811, 10, -4 }, { -14672, 10, -4 }, { 32265, 10, -4 }, { 25543, 10, -4 }, { 25494, 10, -4 } }, z { { 18356, 10, -4 }, { -4567, 10, -4 }, { 4607, 10, -4 }, { -9586, 10, -4 }, { 16487, 10, -4 }, { 18968, 10, -4 }, { 25233, 10, -4 }, { -7887, 10, -4 }, { -8231, 10, -4 }, { -13607, 10, -4 }, { 137, 10, -4 }, { -5103, 10, -4 }, { 6213, 10, -4 }, { -23121, 10, -4 }, { -1214, 10, -4 }, { -23989, 10, -4 }, { -1284, 10, -3 }, { 236, 10, -4 }, { 9219, 10, -4 }, { -13805, 10, -4 }, { 8113, 10, -4 }, { -3394, 10, -4 }, { 8952, 10, -4 }, { -839, 10, -3 }, { 9043, 10, -4 }, { -8301, 10, -4 }, { 417, 10, -4 }, { 18015, 10, -4 }, { 4, 10, -3 }, { -14974, 10, -4 }, { 94, 10, -3 }, { -15373, 10, -4 }, { -24346, 10, -4 }, { -7923, 10, -4 }, { 10249, 10, -4 }, { -13307, 10, -4 }, { -1969, 10, -4 }, { -26775, 10, -4 }, { -30112, 10, -4 }, { -23622, 10, -4 }, { -33659, 10, -4 }, { 18257, 10, -4 }, { -22723, 10, -4 }, { 15702, 10, -4 }, { -15326, 10, -4 }, { 15822, 10, -4 }, { -15024, 10, -4 }, { 483, 10, -4 }, { 18355, 10, -4 }, { 9032, 10, -4 }, { 26803, 10, -4 }, { -5651, 10, -4 }, { 10717, 10, -4 }, { -1487, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031CEE4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 931867, 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 { 40624, 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 { "11578080 2 17699327431642187820", "121448 382 18341619235071967285", "12422481 6 18042395855260334066", "12788726 201 18125995207486217390", "14787075 74 18130498708634950629", "17138139 8 18055045878957724679", "17349148 13 18334018276602566517", "1813 80 10737296756987351721", "20197701 30 18335687326563563919", "20775438 99 16040517612108982927", "21033650 10 17415872178566473320", "22149856 69 17833876774769252913", "22956985 138 17683512953673549811", "23559900 14 18342190972734062052", "23569917 315 18409725145492110263", "23598288 3 17972614443460020326", "4409770 3 18194968663161092707", "469060 322 18267889322819487291", "57527295 17 17129331704388351038", "6287921 2 18053947243033777791" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56016, 10, -2 }, { 1039, 10, -2 }, { 398, 10, -2 }, { 203, 10, -2 }, { 468, 10, -2 }, { 604, 10, -2 }, { -26, 10, -2 }, { -71, 10, -1 }, { -253, 10, -2 }, { -146, 10, -2 }, { -23, 10, -2 }, { -48, 10, -2 }, { -83, 10, -2 }, { -166, 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 { 121079, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 13, 8, 29, 22, 30, 6, 20, 7, 17, 2, 9, 15, 24, 18, 19, 23, 16, 5, 26, 27, 11, 14, 4, 12, 21, 10, 3, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 -0.2", "11 0.56", "12 0.45", "13 0.01", "14 0.27", "15 -0.14", "16 0.14", "17 -0.14", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 0.56", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.42", "6 -0.34", "8 -0.09", "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 { 74, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "3 3 6 13 cation", "5 3 5 6 7 13 rings", "6 15 17 19 20 21 22 rings", "6 18 23 24 25 26 27 rings", "6 4 11 14 15 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }