PC-Compounds ::= { { id { id cid 59175178 }, 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 }, element { f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 27, 14, 8, 14, 39, 13, 15, 40, 13, 16, 17, 21, 43, 9, 10, 13, 29, 9, 11, 30, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 17, 16, 18, 19, 20, 23, 41, 24, 42, 22, 44, 22, 25, 26, 24, 45, 46, 27, 47, 28, 48, 28, 49 }, order { single, double, 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, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 13, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 9, bottom 11, below 30, parity clockwise, 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 }, conformers { { x { { -83882, 10, -4 }, { -14378, 10, -4 }, { -10003, 10, -4 }, { 46529, 10, -4 }, { 41387, 10, -4 }, { -39836, 10, -4 }, { 27936, 10, -4 }, { 3132, 10, -4 }, { 13792, 10, -4 }, { 30703, 10, -4 }, { 6003, 10, -4 }, { 2003, 10, -3 }, { 38569, 10, -4 }, { -17747, 10, -4 }, { 5505, 10, -3 }, { 51643, 10, -4 }, { -30927, 10, -4 }, { 65138, 10, -4 }, { 5861, 10, -3 }, { -36446, 10, -4 }, { -51096, 10, -4 }, { -49218, 10, -4 }, { 71968, 10, -4 }, { 68778, 10, -4 }, { -62683, 10, -4 }, { -59389, 10, -4 }, { -72633, 10, -4 }, { -71033, 10, -4 }, { 28306, 10, -4 }, { 3299, 10, -4 }, { 1313, 10, -3 }, { 11834, 10, -4 }, { 31029, 10, -4 }, { 40559, 10, -4 }, { 4936, 10, -4 }, { -1399, 10, -4 }, { 20669, 10, -4 }, { 21954, 10, -4 }, { -13247, 10, -4 }, { 4622, 10, -3 }, { 67596, 10, -4 }, { 56207, 10, -4 }, { -38384, 10, -4 }, { -3201, 10, -3 }, { 79911, 10, -4 }, { 74265, 10, -4 }, { -63939, 10, -4 }, { -58272, 10, -4 }, { -7891, 10, -3 } }, y { { -21494, 10, -4 }, { 6949, 10, -4 }, { 15111, 10, -4 }, { 323, 10, -4 }, { -2029, 10, -4 }, { -2805, 10, -4 }, { 15018, 10, -4 }, { 20348, 10, -4 }, { 9542, 10, -4 }, { 27462, 10, -4 }, { 32734, 10, -4 }, { 38185, 10, -4 }, { 4355, 10, -4 }, { 8764, 10, -4 }, { -9304, 10, -4 }, { -10592, 10, -4 }, { 3702, 10, -4 }, { -16767, 10, -4 }, { -19827, 10, -4 }, { 45, 10, -2 }, { -6259, 10, -4 }, { -1758, 10, -4 }, { -25912, 10, -4 }, { -2743, 10, -3 }, { -12956, 10, -4 }, { -4034, 10, -4 }, { -15105, 10, -4 }, { -10722, 10, -4 }, { 18191, 10, -4 }, { 23334, 10, -4 }, { 5598, 10, -4 }, { 1019, 10, -4 }, { 24685, 10, -4 }, { 31611, 10, -4 }, { 30284, 10, -4 }, { 40543, 10, -4 }, { 42021, 10, -4 }, { 46645, 10, -4 }, { 15723, 10, -4 }, { 3794, 10, -4 }, { -1557, 10, -3 }, { -2108, 10, -3 }, { -48, 10, -2 }, { 9039, 10, -4 }, { -31948, 10, -4 }, { -34619, 10, -4 }, { -16373, 10, -4 }, { -673, 10, -4 }, { -12513, 10, -4 } }, z { { 3314, 10, -4 }, { 20607, 10, -4 }, { -654, 10, -4 }, { 11192, 10, -4 }, { -10302, 10, -4 }, { 12422, 10, -4 }, { 2749, 10, -4 }, { 2226, 10, -4 }, { 14, 10, -3 }, { -5862, 10, -4 }, { -6295, 10, -4 }, { -3761, 10, -4 }, { 835, 10, -4 }, { 8936, 10, -4 }, { 6423, 10, -4 }, { -7013, 10, -4 }, { 4315, 10, -4 }, { 12523, 10, -4 }, { -1499, 10, -3 }, { -8262, 10, -4 }, { 5293, 10, -4 }, { -7793, 10, -4 }, { 4436, 10, -4 }, { -9079, 10, -4 }, { 9387, 10, -4 }, { -17274, 10, -4 }, { -192, 10, -4 }, { -13323, 10, -4 }, { 13276, 10, -4 }, { 12792, 10, -4 }, { -10096, 10, -4 }, { 6779, 10, -4 }, { -16479, 10, -4 }, { -3418, 10, -4 }, { -16945, 10, -4 }, { -4162, 10, -4 }, { 6496, 10, -4 }, { -10456, 10, -4 }, { -10245, 10, -4 }, { 20688, 10, -4 }, { 23013, 10, -4 }, { -25499, 10, -4 }, { 22224, 10, -4 }, { -17018, 10, -4 }, { 876, 10, -3 }, { -15109, 10, -4 }, { 19605, 10, -4 }, { -27543, 10, -4 }, { -20591, 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 "0386F10A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 428763, 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 { 56022, 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 { "10 15 12679460898067309035", "10066227 49 18338796836417044919", "10319926 262 15553903091205899576", "10670039 82 15357965742833216869", "10753850 27 18412824681200784976", "10917259 69 18120648042930093613", "10981352 41 18131348601353784910", "11211813 128 18200875077408408166", "11410812 94 16226602967497784550", "12166972 35 18272933834021288744", "13383665 225 15213842833282356487", "13533116 47 18201438129101101888", "1361 4 18122343738492960207", "13668630 136 18335417976379808667", "13673619 4 18113617880590610429", "13782708 43 18187928438995415355", "13885169 86 9655278363778912042", "13974486 7 18337099104132650002", "14344974 204 18051693240635813926", "14359421 15 17895472527451870578", "14444916 359 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18271235140122167702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54316, 10, -2 }, { 2388, 10, -2 }, { 345, 10, -2 }, { 139, 10, -2 }, { 1452, 10, -2 }, { 242, 10, -2 }, { 0, 10, 0 }, { -2722, 10, -2 }, { 232, 10, -2 }, { -491, 10, -2 }, { 66, 10, -2 }, { 37, 10, -2 }, { -38, 10, -2 }, { 24, 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 { 1206427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2918, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 10, 23, 24, 18, 12, 20, 3, 17, 6, 7, 19, 15, 11, 16, 22, 25, 9, 8, 2, 5, 13, 4, 14 } } } } }, 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 -0.19", "13 0.01", "14 0.71", "15 -0.15", "16 0.23", "17 -0.24", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "3 -0.73", "39 0.37", "4 0.03", "40 0.27", "41 0.15", "42 0.15", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 0.03", "7 0.18", "8 0.3" } }, { 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 { "11", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 cation", "1 6 donor", "3 4 5 13 cation", "5 4 5 13 15 16 rings", "5 6 17 20 21 22 rings", "6 15 16 18 19 23 24 rings", "6 21 22 25 26 27 28 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }