3235919 -OEChem-04242423263D 44 46 0 0 0 0 0 0 0999 V2000 0.2388 1.3263 1.4655 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -2.9615 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 4.5553 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 -0.9524 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 3.5922 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -0.9434 0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -1.5008 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 0.9685 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -1.1364 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 0.2101 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -1.7849 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 0.3855 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -1.8586 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 0.8217 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 -1.2330 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7017 0.1046 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.4660 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -2.1331 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 2.6148 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -2.6451 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -2.2179 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 3.6129 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -3.2712 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -2.8439 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -3.3706 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 5.5863 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 6.5408 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -2.9018 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -1.9751 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 1.8647 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4169 -1.7885 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6694 0.5904 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 2.1536 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 3.1498 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -2.5804 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -1.7928 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -3.6821 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -2.9149 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 -3.8567 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 5.1380 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 6.1272 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 7.3436 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 6.0106 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 6.9834 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 3235919 > 1 > 1 57 32 46 56 30 26 52 13 62 59 39 55 40 65 7 60 64 25 24 50 34 54 20 51 70 31 42 66 12 38 23 21 41 44 45 22 67 5 61 14 11 37 16 35 58 69 19 63 33 15 28 43 29 49 48 36 10 68 27 17 53 6 47 3 9 8 2 18 4 > 36 1 -0.37 10 0.18 11 0.54 12 0.65 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 0.29 2 -0.57 20 -0.15 21 -0.15 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.15 29 0.37 3 -0.43 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.12 7 -0.43 8 -0.63 9 0.09 > 8 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 18 20 21 23 24 25 rings 6 6 8 9 10 11 12 rings 6 9 10 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0031604F00000001 > 65.5835 > 35.552 > 10050765 1 18339079406720971427 102385 1 18194967563818322171 107951 10 17404030708691048948 11045515 52 18267024942511234192 11833330 49 18195809565784979954 12166972 35 18114751429839715759 12236239 1 17969788479602336899 12788726 201 17901106313257293514 13257819 37 17401210465618449053 133893 2 18198644270160041697 13540713 4 18042405902159575995 13540713 5 18059299868228728659 13941206 138 17688874558969674692 14114211 68 18050579731418781505 14508225 48 18270394971551994631 14955137 171 18123496920100269027 15163728 17 17831305260940728325 15198563 99 18050849914293371380 15439362 3 18337388361399514505 15463212 79 17110710723179282856 15775530 1 18118417369358417667 15878777 1 15527653737177858696 15961568 22 18411416194907132666 167882 2 18339078319297511201 1813 80 18342172211547188667 20600515 1 17844256129062239137 20642791 239 18266481921569848602 21033650 10 17615436678850580422 21133665 82 17907017628157914180 21304303 282 16967420727148317356 22849339 104 16825325909074675684 23366157 5 18336823212168948203 23402539 116 18057597673188320215 23559900 14 18342448253759710403 23576562 1 18338223887742543781 23929065 36 17832688090444679986 24771750 20 18048043148960015092 255183 313 17408541545354241705 3298306 158 17912083064122955008 345986 75 17607228875619147346 4017518 198 17984419922421926376 4058900 60 17976269250302223100 4394409 98 17973461072684705308 4409770 3 17616526268333158528 469060 322 18053118228461745739 9981440 41 17760082221818277217 > 521.08 10.2 8.05 1.29 6.24 21.48 0.05 -12.36 1.52 -10.79 3.16 -1 0.43 -0.81 > 1107.408 > 290.7 > 2 5 10 $$$$