70733694 -OEChem-04192420083D 47 51 0 0 0 0 0 0 0999 V2000 8.2781 1.4145 0.4584 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 2.6797 -0.7111 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -3.0334 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.1988 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -0.8104 1.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 0.1501 -0.7037 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 0.0359 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -1.4395 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -0.4909 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -2.4166 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -1.2800 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -3.1521 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 -0.6806 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 -2.2431 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -0.0104 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 0.5784 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -1.2616 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 0.2412 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 1.4740 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 -1.6824 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 1.1351 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 1.7417 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 0.9806 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 0.6496 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5762 -0.7067 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 2.3281 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 1.6616 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 3.3345 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 3.0013 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -2.0414 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.1423 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 0.1810 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -1.8635 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -3.1436 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -1.8982 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -0.6016 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -3.7933 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -3.7973 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -1.3915 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7230 -0.2306 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 1.9503 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 -2.7333 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 2.4321 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 -1.0101 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1861 1.4115 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 4.3771 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 3.7805 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 70733694 > 0.8 > 1 67 19 37 34 15 53 49 20 40 90 56 44 60 66 72 30 69 77 33 80 63 25 89 46 73 84 51 4 21 22 39 71 29 36 75 62 11 42 16 9 70 68 32 5 31 41 23 35 65 81 61 27 45 13 12 59 50 6 54 82 7 76 48 88 85 24 17 58 79 38 43 87 64 28 8 2 18 74 57 47 26 3 52 10 86 78 83 14 55 > 35 1 -0.19 11 0.3 12 0.3 13 0.01 14 0.54 15 -0.15 16 0.23 17 0.4 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 0.31 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 39 0.27 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.03 6 -0.57 7 -0.62 8 0.18 > 4.2 > 9 1 3 acceptor 1 5 donor 1 7 acceptor 3 5 6 13 cation 5 5 6 13 15 16 rings 6 15 16 18 19 21 22 rings 6 23 24 26 27 28 29 rings 6 4 8 9 10 11 12 rings 6 7 17 20 23 24 25 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04374F7E00000001 > 65.3259 > 45.811 > 10 15 18260834778542157577 10087517 78 18335416893610161261 10165383 225 17917716803855526059 10369192 42 18344146998902286567 10411042 1 17907576188391099279 10595046 47 18334572455827107283 10670039 82 18411411847387385597 10730089 173 18410856576861882856 10864689 126 18270117894817792352 10939801 23 18261680393221149572 11408170 253 18269006422012351096 11475781 23 18060425707816235436 12107183 9 18190167998189802538 12390115 104 18272660013229862523 12596602 18 17095519625579000851 12895836 83 18343581828767348907 12895837 130 18410578421900446133 13167372 99 18334011697066006002 13690498 29 17559386062541232535 13726171 33 18340492141112080233 13757389 114 18197785603050485943 13785724 45 17758951529341044378 14114211 80 17916594116451818969 14251764 75 18126294034721472369 14294032 229 18202002153577146639 14394314 77 18335424551896481517 14790565 3 18409169925993212904 14856354 85 18266744769205806151 15419008 145 18040984126140000304 15439362 3 18413110533699736526 15510800 12 11674877766812006425 15604295 49 18197494242182874136 15876981 60 18191587656542373799 16110190 28 18333453127505070701 16126227 98 18343025463273430481 18608769 82 18341335599843264539 19302320 297 18259994772923194724 19309040 13 17771060498115559621 19611394 137 17896898744894397875 20982279 24 14853261289425424464 21302155 148 18409451349789285045 21424621 283 18334857234139778738 21756936 100 18342451560583562271 22122407 14 17968671539482050720 23569914 152 16983800238273019326 23569943 247 16227701443949259194 244849 19 17825417118407807795 2838139 119 18411416258825213768 392239 28 16008754636293685487 397830 11 11098143318471980270 4098825 35 18343024359245419198 44249763 50 17702651285231274330 445580 204 18408324406342377176 44802255 64 17702952573224659190 508180 173 18342465876332273464 5171179 24 17843672515947732929 5219985 13 18341894065244238903 5283173 99 18272085058816501288 563151 74 17095242501847182328 5911458 16 18041009483442202604 6299153 45 18261387794500168786 6327066 14 18338511933649958085 636775 72 18268706298545695056 6376802 137 17099203110435421899 6700243 42 17479214128250742494 7288768 16 18040158400985726899 7808743 9 18411416202895998763 7970288 3 9511191724392643292 > 556.47 19.54 3.68 1.05 22.41 0.19 -0.06 16.3 1.47 -4.95 -0.76 0.68 -0.14 -1.29 > 1245.28 > 295.5 > 2 5 10 $$$$