51361566 -OEChem-04162419353D 63 66 0 1 0 0 0 0 0999 V2000 -1.0421 5.5878 -2.2190 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -1.3850 0.9900 S 0 0 2 0 0 0 0 0 0 0 0 0 4.2021 -2.4517 2.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 2.4005 1.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2798 -1.5934 1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -2.1685 -2.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -1.0918 0.3015 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6921 0.2479 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -1.3080 -0.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 0.1943 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5977 -0.1045 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 -2.1695 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 -1.4721 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 1.2788 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -2.0997 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.7204 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.0048 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 1.8503 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -1.0971 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -3.6101 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 -1.8127 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -1.4391 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 2.1452 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -1.5715 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5636 -1.6874 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -0.5961 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 3.0214 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 2.6468 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 -2.4039 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 -1.3514 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 4.3993 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 4.0246 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 4.9010 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 0.4446 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 -2.7326 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -2.8534 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 2.1221 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.9467 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -3.0710 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 1.1480 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 2.6705 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 -4.0472 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -3.9097 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -4.1079 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 -2.2303 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -0.7355 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 -2.2493 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -1.8124 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -0.3640 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -1.6591 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 -0.7554 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -2.3135 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -0.4658 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 0.3933 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 2.6322 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.9824 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 2.7949 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 -3.3713 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 -2.5885 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -0.7595 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -2.3080 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 4.4150 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 5.9718 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 4 18 1 0 0 0 0 4 57 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 19 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 51361566 > 1 > 1 33 39 11 37 23 40 21 29 25 38 20 27 24 32 7 9 14 22 17 16 30 19 28 31 3 26 6 18 10 34 5 36 8 35 13 15 4 12 2 > 34 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 0.37 24 0.54 25 0.3 26 0.3 27 -0.15 28 -0.15 29 0.28 3 -0.5 30 0.28 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.56 55 0.15 56 0.15 57 0.4 6 -0.57 62 0.15 63 0.15 7 -0.6 8 -0.62 9 -0.66 > 8.8 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 15 20 21 22 hydrophobe 5 7 10 11 12 13 rings 6 23 27 28 31 32 33 rings 6 5 9 25 26 29 30 rings 6 8 11 13 16 17 19 rings > 33 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 030FB71E00000001 > 112.1616 > 55.903 > 10411042 1 18412262822248593870 10673678 19 17098632467757404836 11062273 23 18196080050219838089 11763715 3 18189357704794513988 11991303 11 17684090184471714981 12160290 23 17906146487470047013 12422481 6 17916874517048876335 12788726 201 18262797359200280218 13140716 1 18339072688442470385 13540713 4 18127391394755002456 13590594 115 18412830200940798009 13690498 29 18269846328794188822 13692114 37 17911238313503835417 14347332 77 18340205185841222334 14955137 171 18339934813196683527 15081414 286 18267862959445190469 15664445 248 18195534924681999308 1813 80 18342749524076937335 18785283 64 17756427419762086565 19301676 85 16183273146060678999 20739085 24 18341907323960846299 21641784 216 18262820483477807908 22033318 11 18055107378804822609 22223350 30 17836635337272856954 22849341 161 18271253802219272715 24180151 248 18410867564216979892 24771750 20 17395301668455868165 283562 15 18263365793710828738 350125 39 18196094348356435392 4409770 3 18121212074755668477 469060 322 18265068945769458114 504843 32 17686901613944420813 508180 173 18051938551897222061 513202 73 18337117756879009083 59554788 170 18412822491194887958 6058803 2 17770501147560828135 6086070 43 18336813261653279287 6703917 75 16532609521608526989 70251023 43 18411704266447552282 > 650.5 12.06 6.68 1.75 2.09 11.91 -0.02 -17.5 -1.56 2.35 1.6 0.7 0.59 1.44 > 1364.171 > 375.2 > 2 5 10 $$$$