46902354 -OEChem-04252411153D 59 63 0 1 0 0 0 0 0999 V2000 7.9272 2.5571 -0.7530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -4.2473 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -2.1117 -1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -2.0298 0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.8418 0.4318 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5189 1.6484 0.6996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -0.6495 0.9877 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9356 -1.2893 0.8012 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0871 -0.2047 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -2.6023 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5460 0.2877 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 -3.0434 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -2.4014 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 -0.0623 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -1.4833 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -2.5776 -1.4243 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4963 1.1337 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 2.1916 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 0.5828 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 -3.9537 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -1.6246 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 1.4254 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 3.5286 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 1.0778 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 2.7582 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 3.7922 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 1.0369 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.5769 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 1.4954 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 2.0354 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 1.9947 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -0.6810 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -1.4521 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 0.0169 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 0.7343 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -3.3933 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -3.4413 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -2.3296 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -1.7073 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 -1.6674 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -1.8850 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 2.1829 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 1.2079 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 0.8172 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -4.2646 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -3.9576 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -4.7119 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -1.4106 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -2.7010 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -1.4779 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -2.7665 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4198 0.6299 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 4.3348 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 2.9879 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 4.8205 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 0.6651 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 1.6112 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 1.4600 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 2.4205 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 M END > 46902354 > 0.8 > 2 10 6 7 1 12 14 9 8 4 5 3 15 11 13 > 38 1 -0.18 10 0.06 11 -0.33 12 0.57 13 0.3 14 -0.18 15 0.18 16 0.28 18 -0.15 19 0.41 2 -0.57 21 0.27 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.18 4 -0.66 42 0.27 5 -0.81 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.03 7 0.48 8 0.27 > 5 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 1 6 donor 5 6 11 14 17 18 rings 6 17 18 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 4 7 11 13 14 15 rings 6 4 7 8 9 10 12 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBAC5200000002 > 91.3166 > 56.026 > 10050765 1 18335419054116472122 10290309 65 18340778082464628283 10369192 42 18410012152369990981 10411042 1 17616255123238838835 105312 117 18411982498596983614 10670039 82 18338517559793267504 10675989 125 17905044755640104401 11763715 3 17108488593331929182 12107183 9 18116136797948920922 12788726 201 18044365261127698283 13150687 139 18341616992988282286 13383661 66 14905618026345151487 13540713 4 18265915600236723755 14040221 304 18118379810575991181 14294032 229 18341899649102351291 14747281 78 17628943152526044837 15064981 113 18129958878991592756 15082195 135 17986956241157010998 15163728 17 18410581656126721623 15198563 99 17911789486472081495 15297060 5 18271813414466550128 15439362 3 18337392617727318466 15575132 122 18340487867223337781 15803439 3 17275099539944809054 15961568 22 18259985950733367053 16728433 281 18339662100397239140 16992828 155 17749096790676823093 17980427 23 17822292422140376221 17980427 26 18192133924526786639 19053607 189 18339911632936914888 19309040 13 17916308243060183397 20511986 3 17968642935026480088 20715895 44 18192704545285978041 21033648 144 17967806112108723741 21133410 127 17969785168293543284 21756936 100 18341323500656121388 21859007 373 18200302342923388056 22122407 14 17605003692018520492 23559900 14 17985543343140849443 23569943 247 11452292629973207444 24771293 8 18270133422074010547 24771750 20 18270690757223326566 25025965 108 15189987725773784404 2838139 119 18338793520100561432 3103668 31 17840853385789206367 316301 35 9294991471367191541 3298306 158 18201717366568188378 376196 1 18341322323334260403 4015057 19 15482113911771264218 4058900 60 18338521832889939210 4144715 1 18260276273949226050 4173938 306 17561075931094007488 44249763 50 17557413582173760248 44802255 64 18058178409154572790 46194498 28 17914052002365676751 5219985 13 18410849949690395790 5372103 7 17460008753264986661 53794403 172 18194968439811672245 6036956 94 17973166420278773277 6327066 14 18335136483880642789 6608658 132 18197203961272440927 6700243 42 17548740642405533878 7288768 16 18040997328462870723 7808743 9 18408038520144311329 9849439 229 18262239915684400149 9981440 41 18334577945259438331 > 613.15 16.21 5.23 1.32 15.53 2.08 0.42 -23.07 2.72 -3.84 1.56 1.07 0.66 0.35 > 1336.776 > 334.9 > 2 5 10 $$$$