13844298 -OEChem-09042103133D 47 50 0 1 0 0 0 0 0999 V2000 0.1056 -0.1328 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 -1.9382 1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 -1.0741 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 -1.0470 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -1.4936 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 2.0759 0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8094 1.9229 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0473 0.9216 -0.6678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9533 0.3980 0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1504 3.4353 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 2.6197 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 0.4077 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -0.1059 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -0.5652 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 0.9107 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -0.3488 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -0.3312 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -1.0038 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 0.4492 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 -0.5103 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 -0.8153 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -0.7976 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -1.0395 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -1.9780 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 0.0403 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 1.9082 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 2.3229 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.2036 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 0.0140 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 3.6465 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 4.2347 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 3.4835 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 2.4598 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 2.2487 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 3.6996 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -0.9643 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 1.6669 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -0.1765 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -0.1396 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 0.8356 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -0.9656 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 -2.9987 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -1.7179 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 -1.5889 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9496 0.3686 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.8751 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1719 -0.3025 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 13844298 > 0.8 > 2 41 136 92 133 90 154 158 114 98 52 159 96 141 80 155 66 76 138 16 86 57 53 31 123 87 125 103 32 167 153 1 175 12 134 73 77 129 61 156 110 62 33 19 58 44 106 23 120 149 94 14 47 91 128 89 126 78 146 37 56 105 49 93 88 21 179 135 145 107 51 132 42 63 121 84 173 3 24 116 22 157 17 162 164 55 139 65 81 8 26 169 82 70 54 100 27 137 85 10 174 181 117 25 64 95 144 122 113 108 172 35 9 143 131 119 152 147 142 30 112 13 75 28 163 15 71 74 180 118 104 50 20 18 160 38 5 171 45 67 43 101 59 7 34 130 79 4 6 166 72 148 150 177 165 140 115 60 109 40 111 168 170 48 102 178 99 83 36 176 39 11 68 127 124 29 151 97 69 161 46 > 28 1 -0.56 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.08 24 0.56 25 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 44 0.45 5 -0.53 8 0.42 9 0.42 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 8 9 rings 5 2 3 18 20 24 rings 6 12 14 15 18 19 20 rings 6 13 16 17 21 22 23 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 00D33F4A00000002 > 78.3018 > 45.828 > 10 15 14620788306493492898 10447042 23 18333448751312736398 10622 236 17824528679000673938 11265709 11 18413389830272797064 11578080 2 18190438538195965532 11796584 16 17313095375908295707 11823591 26 9151170939818037868 12166972 35 17821736030971176876 12236239 1 17988930006568244221 12422481 6 17560249015790798471 12516196 113 18411695500308141256 12553582 1 18272653458534717030 12596602 18 16988840600890074186 12616971 3 18201721781783973901 12633257 1 18200880672858972479 12760667 363 18410009923123481019 12788726 201 18200610136694647968 13533116 47 18334859424836551024 13583140 156 14045745880770469149 13782708 43 17604434114977749091 13862211 1 18342173379720296879 14178342 30 17844257228737643892 14251764 30 17895481431477256123 14739800 52 15983405494410251833 15183329 4 16370997477859131247 15188451 53 16988269980657539631 15348495 7 14979667831967724374 17349148 13 18409452470817843438 17492 89 18119528739812974890 1813 80 18272655657695544932 18222031 100 18131068263936551300 19301679 30 18269284464940251443 19377110 9 18343865520279740776 19784866 140 18113333107163204273 19784866 240 18040720229873133606 200 152 18259983747852097164 20028762 73 17989483052232987254 20645477 70 17313105237886390794 20832881 197 18335420175413581457 21267235 1 18334303033345949142 21756936 100 11599419435581924476 22061861 79 17385721396020110550 22182313 1 17487355754419726685 22393880 68 16370718227849729050 23198884 109 13190342348678831930 23402539 116 18343017766005869844 23522609 53 18121532204385730725 23559900 14 17168140187108733333 23845131 108 16408474151414703041 25147074 1 18339943553255184016 2838139 119 7925916980082607318 3004659 81 17748823004170943370 312425 54 16486981673839616799 314173 85 17704353268800940045 314194 84 18335702762449334882 33382 64 17748831812478824762 3411729 13 17488172898018469912 34797466 226 15792024418721785334 351380 3 18342457049509626798 3729539 64 17749103366339856763 4098825 35 17313108535746327221 46194498 28 16226056646950864406 463206 1 18337667615482591658 465052 167 18337963371214531486 5104073 3 17631177566549298195 56616090 89 18202277000828333136 59682541 52 14996547466074031986 59755656 520 13624098522022133405 6058803 2 17485085529776472861 7471813 234 18412822508391010172 7970288 3 18413383246009350390 8863177 126 18043822098368002243 > 485.14 15.15 2.41 1.56 1.6 2.11 0.1 -11.14 -2.1 -1.16 -0.56 1.17 -0.24 -2.32 > 1061.612 > 266.2 > 2 5 10 $$$$