18830714 -OEChem-04242415403D 55 57 0 0 0 0 0 0 0999 V2000 -4.3916 -1.2404 0.5068 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 -0.8540 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -1.6516 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -3.0834 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.8517 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 3.0734 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 -0.8958 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 0.3253 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 -0.0490 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 1.0950 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 1.1742 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 2.3182 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 1.9446 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.3529 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -2.2455 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -3.5903 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -2.6280 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -3.8388 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 1.0556 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -0.2581 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 1.2586 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -2.2632 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 0.0923 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 2.5712 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 -0.1229 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 2.0768 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 2.8285 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 2.4087 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 0.9848 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -0.7887 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 -0.5360 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 1.3971 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 0.4314 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 1.8354 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 0.8625 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 2.8052 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 3.0470 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 1.3326 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3863 2.8521 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5482 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 -1.9294 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -4.3040 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -4.7851 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 -0.2841 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 2.8551 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 2.5598 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 3.3530 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1396 0.4119 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1340 -1.1792 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5395 0.2498 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 3.8028 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 2.8959 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 3.1247 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 1.4200 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 2.3291 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 18830714 > 1 > 1 33 87 86 42 41 81 84 67 50 34 11 32 74 26 63 10 30 9 35 68 75 14 65 52 47 54 51 21 80 44 24 82 73 15 92 79 18 20 61 4 8 3 40 27 5 53 83 78 69 22 31 90 6 49 60 57 37 71 36 12 55 88 48 59 76 64 70 58 16 17 7 89 77 19 62 13 28 46 43 45 38 2 91 23 39 56 85 29 72 25 66 > 25 1 -0.08 14 0.46 15 -0.04 16 -0.15 17 0.05 18 -0.15 19 -0.09 2 -0.56 20 0.1 21 -0.18 22 0.71 23 -0.14 24 0.18 25 0.18 26 0.81 27 0.28 3 -0.28 4 -0.57 42 0.15 43 0.15 44 0.37 5 -0.43 6 -0.57 7 -0.49 8 0.28 > 10.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 19 20 21 23 rings 5 3 15 16 17 18 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 011F557A00000001 > 44.2159 > 40.598 > 10006869 2 18339354172067365158 10316853 100 18411421747883550072 10864689 126 18341616967340232708 10939801 23 18189898798219028264 11014199 57 17473539630897633626 11112241 14 17273673528940162792 12107183 9 18335688409681865298 12838862 33 18338502114742893453 12925494 130 18122903123476229057 13402501 40 18413108376987012376 13561361 72 18336820987803565864 14020679 6 17749954487002287746 14394314 77 18412549786573836665 14617045 38 18412830187575952048 14739800 52 18261105232232529242 14765038 42 18200892681460996369 14790565 3 18338520840995638692 14840074 17 18186523224100928772 15001296 14 17897735486064973924 15183329 4 9871756792945283628 18608769 82 18340771550204064147 19611394 137 17969801850141309859 20642791 178 18116445901775019565 20721686 56 18408327674533330419 21033648 29 17986945435804875314 23559900 14 17834106451147895582 24771293 8 18413112771366017809 2838139 119 18271801333161272558 338550 245 18262521532501202588 392239 28 18268712714308196666 4093350 32 16988291888694690677 474144 1 17459770287626476324 50150288 127 16413806872813637344 508706 21 18197488726673816498 5104073 3 18117569418713575939 5219985 13 18341894130196236486 5265222 85 18338238292440952564 57307002 19 18336532880780490044 6176135 31 18410289259586806224 7808743 9 18410852209323787298 9981440 41 18261397758017869130 > 545.75 16.38 4.63 0.94 8.26 2.36 -0.09 -11.03 -3.23 0.1 0.41 0.58 -0.33 1.9 > 1133.524 > 313.2 > 2 5 10 $$$$