40989482 -OEChem-04262415363D 55 58 0 0 0 0 0 0 0999 V2000 1.7102 -2.3123 0.4127 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 0.0620 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 5.5805 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -0.5088 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4269 1.8094 -0.3611 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.0925 0.3284 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -0.1986 -0.9869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -0.8932 -0.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.9575 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 2.1851 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -0.5295 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.0205 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -1.7508 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 2.8656 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 2.6454 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -2.3172 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -1.8426 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 4.0064 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 3.7865 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 4.4670 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -0.9159 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -2.3210 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -1.8669 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -0.4674 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 -1.8729 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 -0.9460 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -3.0360 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.6636 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -4.0016 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -2.6291 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 -3.7982 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 5.9957 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8912 -0.4656 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 0.6683 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 1.1506 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 0.7280 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 2.5294 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.1249 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -3.2133 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 4.5337 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 4.0889 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -0.5338 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -3.0480 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 0.2551 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 -2.2902 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -3.2032 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -0.7550 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -4.9117 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 -2.4705 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 -4.5500 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 6.8952 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 6.2762 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 5.2430 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 -0.2349 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3811 -1.4239 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 34 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M CHG 1 5 -1 M END > 40989482 > 1 > 1 16 17 26 20 8 27 18 29 12 6 3 24 21 28 14 19 25 9 22 2 23 5 11 13 15 10 7 4 > 48 1 -0.24 10 -0.14 11 0.62 12 0.65 13 0.12 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.17 34 0.91 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 6 -0.9 7 -0.42 8 -0.63 9 0.44 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 34 anion 5 1 7 11 12 13 rings 6 10 14 15 18 19 20 rings 6 17 21 22 24 25 26 rings 6 23 27 28 29 30 31 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0271732A00000001 > 107.8844 > 50.808 > 10050765 1 18265332992487117667 1100329 8 18192719934391397172 11297750 10 18187919539185492468 11331351 85 18269272370444325230 11456790 92 18041569023148931641 11621639 179 18187361013374790749 11828422 8 17700118087371002409 12166972 35 18343306950686741315 12741549 16 18200300032288479362 13008946 113 18115590495278708772 13782708 43 17532112625275400491 13878862 14 18334847364325882261 14068700 675 18341613651329912193 14400156 96 18130208463382222128 15347591 1 18339359794881402863 15439362 3 18266456692657827624 18335252 114 18335415739139879511 19246450 95 17836350920239034080 20238998 120 18339080376692327922 21033648 29 17604153748281629823 21223535 225 18194111929439811949 21304303 172 18196097642569490402 2132832 1 18201450146535303169 21344244 181 8502365672898254298 21521721 280 9078814286859942143 22122407 14 18337404764496101801 22899556 56 17619888588920954018 23559900 14 18410574015596654475 249057 25 17917438618644136723 2838139 119 18335139766379771647 3103668 31 17826512167321326925 3882209 13 18271524187126708569 4144715 1 18041852842999074451 508180 173 18188210875902538433 5171179 24 18408878533974205565 58902169 19 18272925013050084655 6004065 56 18410295783167511367 6371380 46 17967255269737298747 6697151 62 18336818719533468807 79837 15 17327743895275481562 9981440 41 17545889686095536282 > 664.24 18.26 7.3 1.4 40.44 12.68 -0.15 -7.84 1.1 -17.3 -2.2 -0.2 0.1 1.44 > 1434.476 > 366.2 > 2 5 10 $$$$