44257408 -OEChem-03252316003D 43 47 0 1 0 0 0 0 0999 V2000 -0.9549 1.7377 -0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 2.2522 -1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 2.2286 2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 0.2341 2.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -0.8829 -1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -2.4227 1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -1.5195 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 1.4500 1.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2246 2.4064 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4888 0.6453 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 3.1416 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 0.6160 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 0.2632 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.1040 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 0.8381 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -0.5434 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.6568 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 0.3676 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 0.4892 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -1.2705 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -1.0039 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 -0.4259 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.8176 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -1.8628 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 -1.7519 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -3.6310 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -0.9850 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 3.1511 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 3.8198 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 3.7466 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -0.9121 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 1.6456 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.1056 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 0.7766 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 0.9146 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 -2.4862 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 -2.2027 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -4.4591 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 -3.8067 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -3.5930 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -1.6723 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -0.0140 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -0.9498 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 32 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 44257408 > 0.6 > 1 3 5 2 4 > 33 1 -0.36 10 -0.14 11 0.28 12 0.42 13 0.09 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 22 0.14 23 0.08 24 -0.15 25 -0.01 26 0.28 27 0.28 3 -0.68 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.28 6 -0.36 7 -0.36 8 0.48 9 0.28 > 2.6 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 5 21 22 24 25 rings 6 1 8 9 12 13 15 rings 6 10 14 16 18 20 23 rings 6 13 15 17 19 21 22 rings 6 2 8 9 10 11 14 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 02A3508000000001 > 98.2275 > 66.259 > 10042902 136 17704356588742264134 10498660 4 14273453682600414695 10928967 22 18342733035787775975 11578080 2 18059563676919320457 11796584 16 18202560683697568639 11961588 58 14924230485680323582 12403259 118 9583225137485061679 12553582 1 18334586711013064210 12670546 177 17240483606508777663 12788726 201 18050575044908101344 12824470 246 18272650112829137337 12892183 10 13110376027531477487 13103583 49 15626232311797121239 13533116 47 18057883752944556231 13544653 18 17988922266858043040 13583140 156 14548177563147560068 13782708 43 17130129040289170935 13911987 19 17824851020796687612 13965767 371 12247669479025920682 14537116 161 17678428971668693687 14950920 106 13901895687929730894 15163728 17 11675165804482693307 15324884 4 16955373820614221376 15475509 35 17415277514838256679 15664445 248 16661198286549418933 17492 54 17967542289284419798 1813 80 17775014500061739589 193927 3 18131918160697359231 19784866 240 18131639997446109639 20626108 58 17988921210633548973 20645477 70 18190176969990724957 20775438 99 17903619015344855627 20775530 9 18195805154870190051 21421861 104 16773524394384706249 21475661 188 9511464446015157571 21731228 192 10735867366191408692 23559900 14 18114454682317561285 238 59 17895197748201787138 25222932 49 16267127959304132231 2838139 119 13623526883212371822 3472631 163 13695874773868432974 3737641 26 16915960456543823014 394222 165 14976840034263533297 4280585 95 17321824154668650946 46194498 28 17097228352832785935 463206 1 18335697256428329819 484985 159 17486504693332228734 57527295 17 17967251966374178137 5895379 119 13410397459190062247 6438754 60 18334853892317585931 6669772 16 18050296061703330964 7970288 3 17775573026230924038 960060 61 18260542364152030967 > 514.56 9.94 3.05 2.04 5.18 0.26 0.4 9.05 -5.99 -2.15 0.3 -0.44 -0.1 -0.49 > 1171.597 > 266.7 > 2 5 10 $$$$