101757027 -OEChem-03242317113D 50 54 0 1 0 0 0 0 0999 V2000 2.8231 0.3643 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 0.3970 -1.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1517 -0.6556 1.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 -0.0498 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -0.7292 -2.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 2.5256 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -2.3901 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 2.6983 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 -2.5628 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -3.4200 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 3.5558 0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 -0.2613 1.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 1.2233 2.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -0.5136 -0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1262 -0.0123 -1.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2074 0.0113 0.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7903 -0.2220 -1.0366 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8163 -0.2264 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 0.3140 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 0.1046 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 0.0310 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -1.0498 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.3482 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 1.4717 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -0.9468 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 1.1853 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 -1.2127 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 -2.3824 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.0716 2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 2.5181 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -1.3361 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 1.0824 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0785 -0.1784 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6149 -0.7530 3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -1.6086 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 1.0467 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 1.0901 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -1.2974 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -1.2965 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 0.2227 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 0.9225 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -1.6701 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -1.8445 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 1.9768 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 2.5757 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 -1.6409 3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 -0.1641 4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 -1.0357 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 -2.4404 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 0.6366 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 28 2 0 0 0 0 11 30 2 0 0 0 0 12 33 1 0 0 0 0 12 50 1 0 0 0 0 13 29 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 31 1 0 0 0 0 29 34 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 44 1 0 0 0 0 34 46 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 M END > 101757027 > 0.8 > 1 78 59 80 27 15 90 63 75 38 46 41 30 58 64 84 6 21 79 45 67 83 11 74 5 72 62 36 86 47 19 53 9 61 13 57 29 55 82 65 70 7 52 88 39 37 10 87 34 31 28 32 71 23 81 73 77 25 49 33 60 2 42 43 16 20 44 3 66 14 18 17 35 48 4 26 22 50 24 68 76 89 56 40 54 51 8 69 12 85 > 39 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 -0.57 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.08 2 -0.36 22 0.09 23 0.08 24 0.08 25 -0.15 26 0.09 27 0.08 28 0.63 29 0.66 3 -0.43 30 0.63 31 0.08 32 -0.15 33 0.08 34 0.06 4 -0.68 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 49 0.45 5 -0.68 50 0.45 6 -0.23 7 -0.23 8 -0.53 9 -0.53 > 5.2 > 17 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 donor 6 1 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 6 21 26 27 31 32 33 rings 6 6 20 21 23 26 30 rings 6 7 20 21 22 27 28 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 50 > 0610B06300000001 > 121.9802 > 86.463 > 10 15 18201712981844546376 10319926 262 18341612599305212300 10554248 39 14189579637700372420 10838868 229 17974561399918664178 10930396 42 18200012032729068025 10939801 23 18264215875524099476 11112241 14 16989123149465820158 11136131 41 16898496213839063611 11227688 84 14854111121090770256 11607047 403 16192817513544565067 12035758 1 18202568393079358369 12236239 1 17603875498002419676 12403259 415 17775291521167719036 12717326 150 15576932302293836562 12838862 33 18412260602947792481 13140716 1 18194694885097566455 13533116 47 16588025732313332580 13782708 43 17846507993121547822 14705955 166 17989204820151335393 15131766 46 14692279634430347697 15320294 125 17967527978068787342 15326921 28 17973998454228645541 15328829 1 17677353700208595036 16067689 68 17969764303948197570 16728300 4 17677322819441793571 16994733 274 15195287495819722899 1813 80 17022915522902004038 19377110 9 17894625972971488252 19841028 212 16225765229304218208 21033648 144 15697707156129930692 21033648 29 17917993841281492065 21344244 181 13551194402535426328 21792961 116 17345491306154605044 23522609 53 17242483575368824804 23559900 14 18127709140392658598 23569914 152 13048983636148335707 23569943 247 14418398958958791361 2838139 119 15195288586313823064 335352 9 18337971060329247525 3383291 50 18337396032490823371 350125 39 18338536200305039821 3882209 13 17338133639544077151 3886686 26 17178823854002173170 397830 11 17203328965459945287 474113 269 17604136082844122003 5104073 3 18339351960549377474 513202 73 16153421706070922231 5364581 5 17986660670551374216 54039377 194 16877936102345818178 563151 74 16415477164752866150 57527293 21 18270666697839023916 57724786 102 15985104141633846392 > 623.4 19.05 2.65 2.28 17.83 0.35 0.69 -2.8 15.07 -4.94 -0.14 6.06 -0.17 -0.01 > 1397.35 > 324.8 > 2 5 10 $$$$