56049454 -OEChem-04192423033D 56 59 0 0 0 0 0 0 0999 V2000 -7.1914 1.9997 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -1.9265 2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -2.9118 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0331 1.4884 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0766 1.4495 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 0.0520 1.5018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 0.8110 -0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.1446 -1.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 0.8626 0.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 2.6510 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 0.5328 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -0.6261 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 2.3653 -2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 1.2294 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 -1.5230 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 -1.2448 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.9088 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -2.3704 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 -1.1883 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -3.0045 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 -0.5560 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 1.8029 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -0.0745 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -2.1526 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -2.2021 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -0.7653 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -2.7932 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -1.3564 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 1.7879 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 1.2983 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 3.2337 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 2.5960 2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 3.5884 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 3.1070 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 3.3926 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 3.3024 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 1.6721 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -2.4353 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 -3.2164 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -3.9620 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0665 -0.1208 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 -0.7494 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -1.0111 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 0.8116 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 2.4645 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6829 1.7031 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 0.2399 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -1.5420 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -2.5412 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 0.0165 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -3.5805 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -1.0196 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 0.5324 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 3.9707 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 2.9216 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 4.6331 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 29 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 11 1 0 0 0 0 7 23 2 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 48 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 56049454 > 1.2 > 1 83 69 60 24 81 58 68 72 73 57 4 63 20 9 51 59 77 43 79 45 84 7 87 42 70 16 88 74 12 13 33 80 26 29 31 49 25 2 53 82 35 66 75 50 46 10 23 11 86 76 15 78 19 62 39 21 14 6 55 37 41 48 89 22 85 8 52 61 34 5 28 65 71 64 30 38 27 47 17 44 18 56 32 40 36 3 54 67 > 43 1 -0.57 10 0.3 11 0.43 12 0.09 14 0.69 15 -0.15 16 0.09 17 0.54 18 -0.14 19 -0.14 2 -0.57 20 0.44 21 0.44 23 0.16 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.62 3 -0.57 30 -0.04 31 -0.14 32 -0.15 33 -0.15 38 0.15 4 -0.57 41 0.37 47 0.15 48 0.37 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.49 7 -0.62 8 -0.73 9 -0.47 > 8 > 12 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 18 19 25 26 27 28 rings 6 5 6 11 12 14 17 rings 6 7 11 12 15 16 23 rings 6 9 29 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03573F2E00000001 > 80.4536 > 60.928 > 10554248 39 17346319241888402358 10577160 103 18335969953414189935 11399510 152 17967823742543877338 11505856 67 17840855593492040830 12422481 6 18040991865185511612 13560911 23 16298678268694083381 13782708 43 9871741399644935237 13878862 14 18271229548802456350 14428016 30 18335701663048502885 14739800 52 18042962073873739739 15082195 135 17346302813495940510 15183329 4 17561367287683119624 15198563 99 17195719418006065158 15274700 21 17912927476432507699 15475509 35 12324248286800661870 16993089 31 11671769521351890437 17686467 74 18335987584297774475 20058555 10 18411136926573479905 20691028 202 18273214196569502928 21033648 29 18187086135225506279 21585483 110 18343297072240834984 23559900 14 17682698228758780791 23569914 2 17754694387056817485 2748736 6 18273206517558367464 2838139 119 18341322293264175558 3882209 13 17469045913716517323 394071 54 17989213624686455008 397830 11 18409457985646003083 4173938 306 17531232921741341815 4258327 124 17846493734731684959 513202 73 8142088684729298935 5364581 5 18334582386276383049 58902169 19 16917063305207654654 6697151 62 17760635976137201655 > 630.74 22.52 4.28 2.02 2.26 1.02 0.33 20.03 -2.55 -4.42 0.1 2.08 0.53 4.48 > 1367.726 > 339.2 > 2 5 10 $$$$