6013 -OEChem-09272320593D 49 52 0 1 0 0 0 0 0999 V2000 -5.1688 1.0642 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -0.1426 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -0.7358 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7810 0.5499 0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6213 -0.7773 -0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2144 0.4455 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6735 0.4721 -0.4175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9904 1.7417 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 1.7829 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.2436 0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0022 -1.8482 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -2.0834 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -1.2435 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.9044 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -2.1048 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 0.7693 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.5542 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8119 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 1.4369 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.0888 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 0.0565 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.7663 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -0.7247 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.3087 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 1.6770 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 2.6847 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 2.0656 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 2.5906 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 0.3777 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -2.7575 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -2.1153 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -2.9414 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -2.2096 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 -1.3852 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -1.7424 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -2.1230 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -3.0415 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -0.0294 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 1.7114 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.8240 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.4748 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.5611 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.1670 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 1.8480 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.6934 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 2.1630 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 1.6420 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -2.0795 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 0.7930 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 M END > 6013 > 0.6 > 1 > 11 1 -0.68 10 0.28 14 -0.28 15 0.14 19 0.06 2 -0.57 20 -0.14 21 0.49 48 0.15 49 0.4 7 0.14 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 10 11 13 rings 6 3 4 5 6 8 9 rings 6 5 6 7 12 14 15 rings 6 7 14 17 19 20 21 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 0000177D00000001 > 67.5416 > 35.618 > 10062212 137 18336825385559829163 10759866 29 17897457309511876188 10967382 1 18412548682291571786 11132069 177 18410018732180467827 11370993 70 18410569557056084199 11578080 2 16735503067342509174 12011746 2 18412547592124142406 12236239 1 18040155136873436768 12251169 10 18410008845387181634 12403259 226 18410006624652160988 12403259 415 18408880746209696412 12403260 363 18340481291412090749 12403814 3 17894914044785590877 12507557 5 18408881845467772304 12633257 1 18341888602346167976 12839892 36 18340758291450253690 13140716 1 18339643467883616216 13214271 11 18272369780793716703 13224815 77 18411987974316295335 13675066 3 18187087269080573787 14178342 30 18338527339117458393 14223421 5 18341052895787930134 14341114 176 18411985737129035682 14787075 74 18339640165090922602 14790565 3 18050014594947639924 15163728 17 14691189929019880809 15196674 1 18411420639180230811 15375358 24 18413110541697833299 15536298 74 18272376330249831326 15788980 27 17167859768361771669 16945 1 18267308633664624303 17349148 13 18260547844245275310 17492 89 18410012108956776131 1813 80 17168144512515476742 18186145 218 18411423903503023558 18522853 276 18412546492037592553 19050596 39 18410858775858764633 19784866 9 18412265021155473810 200 152 18202274819337965375 20715895 44 18116989984517715477 21033648 29 18262779827106925672 21267235 1 18410302427354843602 21421861 104 18042966467372004754 21637258 2 15647319828885568714 22182313 1 18189614934485510503 22854114 111 18409735070690792279 22854114 59 18343022189864506130 23402539 116 18272925046486162621 23557571 272 18059303161493107767 23559900 14 18343023255612643838 26918003 58 18409728456589012017 2748010 2 18410304609229794207 2838139 119 14835541671104639250 296302 2 16343984710473737934 335352 9 18411702045432157758 34934 24 18341610383102269379 350125 39 18410857681354741304 351380 180 18413386540454065762 3545911 37 18411703166439727155 42 15 18260548935156425576 5104073 3 18410294747868572393 59755656 215 18339930311854621398 633830 44 17988931080225984300 69090 78 18413386557386229218 7364860 26 18200601276388112774 9709674 26 18341058445033876271 > 420.43 9.43 2.1 1.06 1.16 0.42 0.43 -0.59 -2.56 -0.22 0.02 0.09 -0.22 0.11 > 902.625 > 230.1 > 2 5 10 $$$$