76152855 -OEChem-04232418233D 53 55 0 0 0 0 0 0 0999 V2000 -2.4335 -2.7153 0.3366 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 5.1185 -0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 3.4845 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -0.3371 -0.0267 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1563 0.6480 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 1.1009 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -1.0555 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 1.8860 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -1.0542 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -2.4186 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 3.4018 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -0.5342 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -3.3149 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -0.5615 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6777 -1.4246 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 -2.7924 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 3.9817 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.2177 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 -0.6591 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -0.8231 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 0.1540 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.3390 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.5514 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 -1.7089 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 1.0399 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 -1.2203 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 -0.2646 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 2.0743 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 1.3654 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 1.4308 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 1.6372 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 1.5517 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 3.6437 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 3.8851 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 0.5236 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0501 -4.3806 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 0.4482 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6832 -1.0452 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3316 -3.4655 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -2.2269 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 0.3468 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -2.3559 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 2.1171 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4165 -1.9498 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 1.2785 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -2.7833 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 5.4853 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2297 -0.9331 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3324 -0.8580 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2353 0.2705 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 2.5897 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9373 2.5072 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 2.2980 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 3 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 3 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 4 1 M END > 76152855 > 1 > 1 14 10 13 11 7 15 3 12 9 8 6 5 2 4 > 40 1 -0.08 10 0.04 11 0.06 12 -0.15 13 -0.15 14 -0.11 15 -0.15 16 -0.15 17 0.66 18 -0.15 19 -0.15 2 -0.65 20 0.03 21 0.1 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.84 6 0.51 7 0.33 9 0.33 > 8 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 3 2 3 17 anion 5 1 4 7 9 10 rings 6 20 21 23 24 25 26 rings 6 7 10 12 13 15 16 rings > 28 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 048A001700000001 > 80.9044 > 35.649 > 10050765 1 18266459806736626198 100830 39 18411136926514944356 10411042 1 18194402428296350139 10595046 47 18409166606432490314 10669705 176 18411982430104457598 10670039 82 18411978061626897513 11101153 10 18337956799962210261 11315181 36 18273218633988748451 12082328 90 18343582928437459750 12107183 9 17830165810322610810 12788726 201 18334851706991947371 13073987 5 18409166593711073106 13885169 127 18410575085249044142 13947934 56 18336540521970070602 14118638 360 18260827090435231034 14150022 121 18408602569519962589 14933364 13 18341614845673750534 15183329 4 18410575098265730890 15289351 153 18409439273216968306 15328684 2 18042108904791074968 15347591 1 18339642218544732558 15419008 145 18335408055754571368 15419008 42 17843123593663319470 15419008 47 17846494867912150136 1577012 14 18335701599151195978 16126227 98 18198349455685511073 17686467 74 18199747114613919363 17844677 252 18411989069981576018 19427546 20 18410293588987147717 20721686 56 18267021850398596961 21130935 74 18337105675843497930 21236236 1 18412826854865641257 21315763 28 18411982477718473122 21792961 116 17632300047651811490 23559900 14 18267579281662037979 249057 25 17967824863946481396 283562 15 18408040689952381563 3418910 222 18262531414867574860 4073 2 17969224602832655402 4144715 1 18337682940442712610 4325135 7 18340487863287644910 437795 83 18342449322937542133 497634 4 18261108556753006879 58083652 198 15936414472737672772 59567204 34 18412262814339154233 5969126 39 18343577474045206799 6327066 14 18119808007076327181 9831232 110 18057332687445978854 > 558.38 26.04 4.75 0.73 53.78 6.87 0.06 0.31 -0.86 -12.24 -0.23 -0.36 0.22 0.37 > 1173.313 > 315.8 > 2 5 10 $$$$