53301279 -OEChem-04232423063D 56 59 0 1 0 0 0 0 0999 V2000 2.2826 0.1673 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -1.2810 -2.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 -1.5278 2.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -1.1202 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -2.9940 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -3.9565 2.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -0.2348 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 0.6737 -0.9400 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1198 0.8025 0.3846 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3565 2.1206 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 2.2064 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.1775 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 2.9576 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -0.2747 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -0.4590 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -0.7758 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -0.6615 2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 2.7935 2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 4.2990 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 0.3161 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.8862 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -1.8118 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 4.1427 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 4.8905 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -0.1113 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -0.7028 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -0.6451 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -3.0507 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -0.0246 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -0.9199 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -4.1097 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 0.7886 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 2.3748 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 2.3348 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 0.1915 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -0.9803 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 2.2304 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 4.8785 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 0.7563 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -1.3757 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.5155 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -2.0912 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 4.6202 3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 5.9400 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 0.0460 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -0.7035 -3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -1.6523 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 0.9908 -3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 0.0568 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 -0.6217 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -1.3092 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6975 -1.4901 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 0.1447 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -5.0355 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -4.1728 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -3.9542 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 28 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 53301279 > 1 > 1 31 30 14 22 36 17 27 9 26 29 34 23 3 4 35 5 20 33 6 25 8 11 21 2 28 7 13 15 10 32 16 24 12 18 19 > 37 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.66 15 0.09 16 0.54 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.66 3 -0.57 30 0.28 31 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.2 9 0.44 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 8 9 10 11 13 rings 6 11 13 18 19 23 24 rings 6 12 15 20 21 25 26 rings 6 7 8 9 12 15 16 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501F00000001 > 92.8651 > 40.902 > 10930396 42 18341600569666533192 11421498 54 18195268649024602758 11578080 2 16844172225574421504 11582403 64 17408224220327617721 12058002 1 17631181959889547810 12156800 1 17912648994936641056 12788726 201 17981061716644870821 13149001 5 17906760307248120382 13911987 19 17907620069670108268 14068700 675 18043520612917346858 14955137 171 18337376231920923010 15420108 30 17616212177490951409 16114785 44 17475294172404158556 16945 1 17979599606519002681 1813 80 17917715690487941588 20600515 1 17918270948134349698 21756936 100 16748165477109044561 22121540 332 16666217483677805429 22149856 69 17531238518801665723 23419403 2 16957261505853201449 23559900 14 16878762977780654039 283562 15 18126593161870864548 376196 1 15069481508028023151 404807 78 17178833745724397693 469060 322 17272326512012189774 497634 4 17465635929206152418 513532 50 18268422607122467527 6086070 43 18341891858611782277 > 597.77 5.83 5.45 3.08 10.35 3.26 0.94 -2.44 3.89 -4.15 -3.63 -3.18 -1.12 0.57 > 1304.347 > 325.3 > 2 5 10 $$$$