17150 -OEChem-05032419583D 53 56 0 1 0 0 0 0 0999 V2000 -5.3049 1.2411 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 2.5587 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.7597 1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 1.8712 0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 0.5068 -0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2846 -0.7440 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9534 -1.0911 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0512 0.1095 -0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3079 0.5132 0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0111 1.6885 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 -1.7874 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 1.4625 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4472 -0.2281 -0.8137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6900 -0.9883 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -2.3844 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 0.3956 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.7282 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -1.5629 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 1.1102 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.3580 -2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 0.8683 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -1.7194 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 0.7207 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -0.5939 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 1.8991 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -0.5544 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -1.2769 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.2155 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 1.8752 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 2.6151 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -2.5522 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -2.3000 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 1.5236 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 -1.2423 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -1.2592 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -3.2229 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -2.2812 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -0.4159 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 1.3238 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 0.2204 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -2.9916 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -3.6253 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 2.1811 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 1.0317 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 0.6138 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -1.0905 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.5951 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.6732 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 1.8344 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 2.1641 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 3.3756 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.6758 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 2.8271 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 34 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 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 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 53 1 0 0 0 0 M END > 17150 > 0.6 > 1 > 19 1 -0.68 12 0.28 13 0.28 17 0.14 18 -0.28 2 -0.68 21 -0.29 22 -0.14 23 0.03 24 0.54 25 0.5 3 -0.57 4 -0.57 49 0.15 50 0.4 51 0.4 52 0.15 53 0.06 9 0.28 > 2.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 14 rings 6 13 18 21 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 13 15 17 18 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 000042FE00000001 > 89.1657 > 50.851 > 10493431 412 18340770454596623560 1100329 8 18122064475350475948 11132069 177 18261401022667065583 11578080 2 17314775326828470156 11796584 16 13551476951327235731 12236239 1 17917990551884968261 12403259 415 18260546684656989788 12403814 3 17603309250321035071 12422481 6 18114742637882976136 12553582 1 18264511523929634629 12633257 1 18410848846395568962 12788726 201 17632588132140378872 12892183 10 17676200260860796610 13140716 1 18335988579622391435 13224815 77 18412549794856984567 13675066 3 17603871091566297121 14178342 30 18335995159796787517 14223421 5 18265052440231238182 14289901 80 16558754468927839031 14341114 176 18335421227944163506 14341114 328 18273495675999520544 14787075 74 18342733056871390354 14790565 3 18047481303072255660 15163728 17 15122122607873472457 15196674 1 18409166623168799466 15209294 21 18202289104003637481 15375358 24 18411984624721852415 15788980 27 17312823771077517597 16945 1 18120096087111034063 17349148 13 17749398052361357351 17980427 23 17749674111458116052 1813 80 16370722630438977974 19784866 170 18410296925717716404 20511986 3 18336250306766307567 20715895 44 17898000236375593869 20739085 24 18334305244842617748 20871999 31 10087640407494950210 21033648 29 17894896417638882740 21267235 1 18335710411859987418 21421861 104 17970347018570922682 21756936 100 18057596763224543396 21859007 373 17170383019268536661 22182313 1 17895752868440260727 23402539 116 18342449357164982599 23559900 14 18267888149845016222 2838139 119 17346030199532594368 296302 2 18201721756014195863 34797466 226 16128380423332828625 34934 24 18341892979059981357 350125 39 18408887309430842886 3680242 22 18335146370805330376 392239 28 18409729543252479650 394222 165 16881072054845468332 474 4 18272369750227954650 5104073 3 18335708238585275099 59755656 215 18265056838462898414 6004065 56 18339913922845079621 633830 44 18131636655713874038 9709674 26 18195244416856016183 > 491.01 10.45 2.5 1.32 1.54 0.4 0.37 -3.44 -3.99 0.92 -0.23 -0.35 -0.12 0.07 > 1062.446 > 267.6 > 2 5 10 $$$$