49792606 -OEChem-04242419263D 52 55 0 1 0 0 0 0 0999 V2000 -3.8163 2.7222 1.6222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -2.7825 -0.7220 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 -0.0101 0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 2.6310 -2.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 2.8130 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 0.1251 -2.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -0.2108 3.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 -2.3843 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.4677 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -0.6101 1.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 1.4728 -1.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4822 1.8763 0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9158 0.6729 -1.4913 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4374 0.6383 0.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8990 -0.4798 -0.4715 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6365 0.9688 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -1.1092 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -1.3511 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -2.6726 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -1.0323 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 -3.6829 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -2.0331 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -3.3406 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -1.7019 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -0.1718 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 0.8069 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 2.1333 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4521 0.3603 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5952 3.0133 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 1.2401 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5829 2.5667 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 0.8729 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 2.3888 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.3420 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 -0.0740 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 -1.2229 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 1.7064 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 1.3407 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 3.1242 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 2.3321 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -0.4665 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 0.0244 4.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 0.0039 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -4.7060 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -4.1247 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -0.1111 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 0.2651 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 -1.0532 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 -0.6701 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 4.0500 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7801 0.8924 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 3.2516 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 13 1 0 0 0 0 6 41 1 0 0 0 0 7 16 1 0 0 0 0 7 42 1 0 0 0 0 8 24 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 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 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 49792606 > 1 > 1 60 73 99 86 100 20 72 63 7 30 68 37 41 110 105 43 53 11 107 95 9 22 35 74 15 19 36 87 67 12 3 94 57 104 76 6 55 47 79 75 58 42 93 91 49 84 92 85 28 16 66 14 81 17 97 108 13 80 59 33 38 52 54 48 61 5 102 32 34 24 26 8 18 65 89 106 64 78 88 44 96 77 103 45 46 50 10 90 56 98 62 40 51 111 4 69 83 29 23 109 31 27 2 21 39 101 70 82 71 25 > 43 1 -0.18 10 -0.73 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.23 19 0.04 2 -0.08 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.44 26 -0.14 27 0.18 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.37 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 7.2 > 16 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 9 17 18 19 rings 6 18 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 3 11 12 13 14 15 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C65E00000001 > 76.0569 > 81.294 > 10280341 67 17984134040740835352 10556698 54 17273968052534252569 10883706 89 17459455672518481450 12107183 9 18335692807417107490 12422481 6 17530688684374892845 13782708 43 11239993426473497601 13878862 14 18338224960571822366 14251764 30 9223230758575269487 14790565 3 18265061395285536182 14904385 31 18334009475982995037 15289351 153 17988920030129700330 15669420 48 17417796371617923847 16708801 149 18337670931139218300 19053607 189 18265051340931418881 19246450 95 17534309320641736064 20058555 10 18409171013153156733 20691028 202 18199198287278261297 20715895 44 18412823582074181650 20775530 9 9837122722004384475 21196832 93 12462990182525409101 21302155 148 18334020501237597797 21585481 104 15123239788891287169 21599406 157 14764347111515544885 21859007 373 18117271459003432430 21968339 14 16056595448655598554 22033318 11 17531246110953586708 22122407 14 17605006977072136797 23559900 14 17845385340505977062 2748736 6 18409163303581248341 2838139 119 18411981321923968727 3459 39 18343014514831859994 376196 1 18339370660605648107 3862424 121 13757204442504265813 3918712 181 18341891917702925937 44249763 50 17774711073791944231 5104073 3 17168145679939739051 5219985 13 18411703184095019495 6371009 1 18198059166575351339 7918774 8 8502653705725399529 9849439 229 18408325505432427599 9980921 177 17096925759654966113 > 598.51 19.43 4.22 1.97 8.36 1.42 0.4 -18.64 0.51 1.7 -0.7 -3.29 -1.21 0.49 > 1276.019 > 334 > 2 5 10 $$$$