9980241 -OEChem-05042417193D 60 63 0 1 0 0 0 0 0999 V2000 -1.9093 0.3001 -1.2554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -0.7482 -1.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 1.5839 1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -1.5295 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 0.9690 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6663 1.3328 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 3.2583 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -0.5251 0.3056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0096 -1.4819 -0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3542 -1.1923 0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7922 0.2703 0.1258 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7140 0.9033 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -1.1321 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6759 1.3111 0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2324 0.6079 0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6232 -2.8723 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -2.2168 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 -2.6257 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.5990 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 -1.9042 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -0.4894 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.6554 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -0.7102 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 1.9793 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.6109 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.2510 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 2.2228 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.7673 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 1.1199 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 2.2734 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 2.3337 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -1.3436 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -1.2969 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 0.9915 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 1.6301 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 2.2549 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -3.6026 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -3.2214 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -3.2229 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -2.2432 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 0.2003 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -0.5027 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8535 -1.5456 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -2.0423 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -2.6284 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 1.5757 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 0.6234 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -0.1848 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 2.8365 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -1.2775 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 2.4511 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -3.4264 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -4.6485 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9255 -1.0538 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 3.2297 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 1.2467 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 1.2098 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 1.8195 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 1.8793 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 3.3786 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 25 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 9980241 > 0.8 > 1 9 7 5 4 11 8 10 3 2 6 > 31 1 -0.34 11 0.34 13 0.48 14 0.28 15 0.28 16 0.14 18 -0.28 2 -0.68 20 0.14 21 -0.28 23 0.45 24 -0.29 25 -0.3 26 -0.14 27 -0.14 28 0.34 29 0.54 3 -0.68 30 0.66 31 0.06 4 -0.57 49 0.15 5 -0.43 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.57 > 5.2 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 13 16 18 rings 6 10 11 15 17 20 21 rings 6 15 21 24 26 27 29 rings 6 8 9 10 11 12 14 rings > 31 > 7 > 0 > 0 > 0 > 0 > 1 > 6 > 0098495100000001 > 97.6067 > 55.925 > 10 15 18113339738381810321 10366900 7 17489585666879273531 10675989 125 17974564689889290889 10835480 77 18335698330370165629 10906281 52 17845947225854952665 11135609 187 18412538838237501281 11578080 2 17604409817825347260 11961588 58 18261103067932319865 12236239 1 17822006501725048091 12422481 6 17458343074267844572 12788726 201 17417816076062916241 13224815 77 18200877262475714299 13631057 29 18129380582740350111 13911987 19 18060140963520034333 14117953 113 18407761452537796020 14767858 380 18131344232849863813 14787075 74 18202567310309678306 14790565 3 18339366391528695660 14931854 50 18060146453137663176 15238133 3 15285926793280118719 15788980 27 17168151104747073739 15961568 22 18113898260456720948 17980427 23 17386289917036258158 18608769 82 18336548313679042627 200 152 17560225922416311679 20511986 3 18186791491678332999 20554085 129 18059558223301455424 20715895 44 18335698274097779669 21033648 144 18186512199040816509 21033648 29 17313108539977633278 21859007 373 17097197347252737341 23522609 53 17703524190448756145 23559900 14 18268431222563774794 3004659 81 18192148192218005511 34797466 226 18131078116733901389 34934 24 18408318882729805663 350125 39 18340491187581178475 474 4 18412548712994626976 5104073 3 18187372003795265355 6327066 14 18337107981960899788 67856867 119 18337389345025873850 9981440 41 18263651817569544242 > 595.48 14.13 3.4 1.29 6.66 0.91 -0.36 -11.77 4.02 3.7 0.48 -1.02 -0.22 0.45 > 1291.939 > 325.7 > 2 5 10 $$$$