PC-Compound ::= { id { id cid 68028180 }, 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 }, element { o, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 13, 40, 41, 14, 15, 42, 17, 19, 6, 7, 8, 24, 10, 25, 26, 9, 27, 28, 12, 29, 30, 11, 31, 32, 11, 33, 34, 35, 36, 13, 37, 38, 14, 39, 16, 17, 18, 43, 44, 19, 20, 21, 22, 45, 23, 46, 23, 47, 48 }, order { 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, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 2, top 12, bottom 14, below 39, 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 }, conformers { { x { { 6087, 10, -4 }, { 1234, 10, -3 }, { -7901, 10, -4 }, { -32203, 10, -4 }, { 46754, 10, -4 }, { 46241, 10, -4 }, { 52851, 10, -4 }, { 32821, 10, -4 }, { 66573, 10, -4 }, { 59976, 10, -4 }, { 66041, 10, -4 }, { 28801, 10, -4 }, { 14521, 10, -4 }, { 3848, 10, -4 }, { -19869, 10, -4 }, { -30845, 10, -4 }, { -21056, 10, -4 }, { -42594, 10, -4 }, { -42839, 10, -4 }, { -5388, 10, -3 }, { -54511, 10, -4 }, { -65422, 10, -4 }, { -65733, 10, -4 }, { 5332, 10, -3 }, { 392, 10, -2 }, { 42607, 10, -4 }, { 53828, 10, -4 }, { 46166, 10, -4 }, { 327, 10, -2 }, { 25459, 10, -4 }, { 70333, 10, -4 }, { 7367, 10, -3 }, { 66688, 10, -4 }, { 59118, 10, -4 }, { 76141, 10, -4 }, { 60086, 10, -4 }, { 35864, 10, -4 }, { 2979, 10, -3 }, { 13112, 10, -4 }, { 19173, 10, -4 }, { 32, 10, -2 }, { -8142, 10, -4 }, { -30307, 10, -4 }, { -13235, 10, -4 }, { -53742, 10, -4 }, { -55011, 10, -4 }, { -74123, 10, -4 }, { -74696, 10, -4 } }, y { { 5495, 10, -4 }, { 3476, 10, -3 }, { 1295, 10, -3 }, { -10099, 10, -4 }, { 212, 10, -4 }, { -8972, 10, -4 }, { -7099, 10, -4 }, { 5482, 10, -4 }, { -12927, 10, -4 }, { -14795, 10, -4 }, { -21979, 10, -4 }, { 16885, 10, -4 }, { 21792, 10, -4 }, { 12475, 10, -4 }, { 5749, 10, -4 }, { 7182, 10, -4 }, { -2944, 10, -4 }, { -42, 10, -4 }, { -8689, 10, -4 }, { 1187, 10, -4 }, { -15865, 10, -4 }, { -611, 10, -3 }, { -14648, 10, -4 }, { 8717, 10, -4 }, { -17204, 10, -4 }, { -3537, 10, -4 }, { -216, 10, -4 }, { -15188, 10, -4 }, { 9321, 10, -4 }, { -2637, 10, -4 }, { -1859, 10, -3 }, { -4758, 10, -4 }, { -6733, 10, -4 }, { -2177, 10, -3 }, { -25432, 10, -4 }, { -30899, 10, -4 }, { 25157, 10, -4 }, { 13884, 10, -4 }, { 22951, 10, -4 }, { 4149, 10, -3 }, { 38405, 10, -4 }, { 19187, 10, -4 }, { 13947, 10, -4 }, { -4873, 10, -4 }, { 7841, 10, -4 }, { -2262, 10, -3 }, { -5134, 10, -4 }, { -20381, 10, -4 } }, z { { 14904, 10, -4 }, { 572, 10, -3 }, { -2402, 10, -4 }, { 13287, 10, -4 }, { -3916, 10, -4 }, { 8369, 10, -4 }, { -15952, 10, -4 }, { -7296, 10, -4 }, { -12651, 10, -4 }, { 11631, 10, -4 }, { -383, 10, -4 }, { 2077, 10, -4 }, { -719, 10, -4 }, { 5051, 10, -4 }, { -109, 10, -4 }, { -8474, 10, -4 }, { 10542, 10, -4 }, { -5989, 10, -4 }, { 5152, 10, -4 }, { -14269, 10, -4 }, { 7614, 10, -4 }, { -11571, 10, -4 }, { -617, 10, -4 }, { -1609, 10, -4 }, { 6599, 10, -4 }, { 17154, 10, -4 }, { -24433, 10, -4 }, { -19172, 10, -4 }, { -17578, 10, -4 }, { -6899, 10, -4 }, { -21246, 10, -4 }, { -10856, 10, -4 }, { 14838, 10, -4 }, { 2004, 10, -3 }, { 2096, 10, -4 }, { -2687, 10, -4 }, { 54, 10, -3 }, { 12567, 10, -4 }, { -11529, 10, -4 }, { 2265, 10, -4 }, { 3047, 10, -4 }, { -10439, 10, -4 }, { -16985, 10, -4 }, { 17743, 10, -4 }, { -22873, 10, -4 }, { 16135, 10, -4 }, { -17991, 10, -4 }, { 1563, 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 "040E071400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 489136, 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 { 40628, 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 12247676084564295838", "10319926 262 13901643908572844204", "10670039 82 16298375838914879365", "10753850 27 18342457028356231656", "12166972 35 18186807984743159756", "12516196 113 18342738520708263216", "12596602 18 14620795989810274926", "12670543 26 17676202472716095945", "12760667 363 18413109442022805289", "12954195 1 18187079508550021413", "13533116 47 17917710257507630976", "13668630 136 18341896294221326670", "13685833 64 18343865524062725436", "13782708 43 18336263543882017615", "13862211 1 18342176644311984750", "13914758 101 17632296753570001817", "13955234 65 18055631965525858144", "14123256 34 18343026575406014558", "14251764 18 13542456575271222178", "14341114 328 13686290280075624044", "14931854 50 17749398023156949290", "15183329 4 17095240294023007494", "15188451 53 17275102816719959489", "15475509 35 15051193181638509892", "15510800 12 18271819994889437814", "15519825 34 15410312434474324671", "17134984 74 17676490566728403914", "1813 80 17918002667703406276", "18222031 100 18272654545768253420", "193927 3 18272940401527242404", "19784866 240 18343588447037833721", "20028762 73 17918275350940240998", "2026 5 18341610408873067551", "20567600 234 11671778286429944915", "21279426 13 18260256448211102853", "21315764 119 17095241397592557079", "21637258 2 18059853960978410040", "21682296 61 18343024380493083903", "22061861 79 18335419092801949087", "2215653 11 18260263075155216743", "22849339 104 16443918296300116395", "2297311 6 17676205801975244117", "2303208 19 17968944209880825681", "23198884 109 15864070962215146183", "23522609 53 18122379901553681277", "23559900 14 18041559260372145901", "2748736 6 8790882960938574670", "2838139 119 11819271196118065510", "2916195 48 11023836071850521077", "3004659 81 17821727222256990042", "3014063 24 17846495928679381422", "312425 54 15410897348995934014", "3472631 163 12468649334909153938", "437815 12 18410292510291220421", "465052 167 18343305889882053340", "5104073 3 14548174458725410195", "5364581 5 12031487935400756047", "543368 44 12468638339808596599", "559249 180 18273216361866184789", "5718773 13 18339078169506866910", "59682541 35 10735870717098921311", "6438161 24 18335693957655510859", "6608658 132 14996271493024118727", "7970288 3 18340770356245574558", "86090 222 17560537118377509390", "8863177 126 18263649626561151491", "960060 61 17240485810454552744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45252, 10, -2 }, { 1994, 10, -2 }, { 231, 10, -2 }, { 136, 10, -2 }, { 348, 10, -2 }, { 136, 10, -2 }, { -13, 10, -2 }, { -1558, 10, -2 }, { -51, 10, -1 }, { 213, 10, -2 }, { 48, 10, -2 }, { 26, 10, -2 }, { -28, 10, -2 }, { 74, 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 { 95479, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 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, 165, 15, 77, 109, 110, 82, 93, 108, 104, 86, 39, 113, 43, 79, 51, 170, 9, 66, 55, 16, 122, 150, 133, 44, 30, 53, 80, 24, 119, 38, 139, 163, 148, 172, 34, 164, 120, 157, 135, 62, 97, 147, 50, 128, 59, 103, 25, 106, 70, 3, 137, 19, 46, 49, 183, 31, 94, 126, 29, 54, 48, 78, 102, 121, 161, 99, 142, 111, 40, 156, 98, 14, 176, 35, 185, 96, 11, 6, 5, 140, 57, 84, 81, 85, 130, 33, 22, 143, 178, 117, 4, 136, 151, 116, 138, 162, 75, 41, 73, 60, 145, 64, 65, 67, 76, 180, 91, 174, 129, 95, 72, 177, 32, 181, 152, 155, 20, 173, 101, 42, 92, 112, 175, 141, 184, 26, 182, 154, 28, 71, 7, 12, 21, 37, 27, 127, 115, 69, 83, 63, 169, 13, 166, 159, 56, 160, 179, 36, 149, 167, 58, 18, 90, 17, 131, 132, 168, 23, 118, 47, 134, 45, 68, 158, 153, 107, 171, 87, 114, 88, 105, 125, 61, 10, 100, 144, 8, 2, 146, 89, 74, 123, 124, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.57", "13 0.33", "14 0.57", "15 0.12", "16 -0.15", "17 0.16", "19 0.31", "2 -0.99", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.55", "4 -0.62", "40 0.36", "41 0.36", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 18 19 20 21 22 23 rings", "6 4 15 16 17 18 19 rings", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 23, 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 5 } }