52639256 -OEChem-04192408473D 49 51 0 0 0 0 0 0 0999 V2000 -0.3458 -2.3377 0.3671 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 -0.1892 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 2.2125 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -0.9055 0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 -0.1033 0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.0091 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 0.7053 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -0.4932 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.9049 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 1.5133 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -1.5469 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8389 0.7726 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5538 -2.4034 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 0.5274 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 0.3060 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -1.2262 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.6393 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -0.8267 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 1.0390 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -0.6333 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 1.2521 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 2.7444 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 2.0038 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 -2.2246 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 2.9896 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -3.8650 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2278 0.1015 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4849 0.8440 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.6654 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 -1.8790 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 -2.0295 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2173 -2.3014 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.4040 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -2.1034 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 1.2239 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -1.4411 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 1.9229 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 3.5237 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3826 2.2004 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 -3.1165 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -0.8040 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 3.9476 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1120 -4.4573 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 -3.9936 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6640 -4.2681 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2336 1.5408 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3520 0.3647 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 0.8308 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4242 1.8788 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 21 2 0 0 0 0 4 27 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 24 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 26 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 52639256 > 1 > 2 36 58 40 48 11 39 56 9 51 38 15 43 7 3 37 12 57 41 46 31 24 10 49 47 55 8 17 35 54 42 29 1 52 16 27 25 19 44 28 23 59 26 53 20 14 6 45 22 50 33 21 30 18 32 34 5 4 60 61 13 > 37 1 -0.08 10 0.09 11 0.28 12 0.08 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.44 21 0.54 22 -0.15 23 -0.15 24 -0.11 25 -0.15 27 0.57 28 0.06 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 46 0.37 5 -0.49 6 -0.57 7 -0.55 8 0.05 9 0.17 > 9 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 9 20 24 rings 6 10 12 14 22 23 25 rings 6 8 15 16 17 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0323361800000002 > 78.255 > 45.671 > 10 15 17748832891386177328 100830 39 18410012169713643307 10462674 296 17410762976045897727 10595046 47 18338234860845569795 10669705 176 18341614785354187814 10674148 151 10375871870885220814 11211813 89 18407757050902575063 11273773 118 13326581726934092131 11315181 36 18408885114724056321 11724838 91 18259985981377548438 12082328 90 18272368655032341543 12838862 33 18335406951505130676 13422730 43 18409724075928079098 13631057 29 18412823604224452635 13947947 19 17968108551042567132 14190465 44 18189053273835050520 14251764 18 18186520995408079624 14394314 77 18339083683512223832 15131766 46 14564818861610044390 15301273 46 13190339050734519616 15461852 350 18412831300230775822 15728490 51 18411136948649430375 1577012 14 18336544915483919176 16989713 51 17774709966286579079 17686467 74 18410851109474549401 18335252 98 18202849859092036279 18608769 82 18343581875933075651 18681886 176 18411412938367439209 20554085 129 17845921950205122426 21054139 6 18333731325764443635 21130935 74 18341048502654214530 21792961 116 17275389785704004078 22224240 67 18040435473884105314 23559900 14 18341320155526074425 23569917 315 18408046195621069658 24771293 8 18334581213745504508 335352 9 18260834809202969100 335507 130 18131350842783258367 395649 100 18334012822305811155 4073 2 18340210679125609667 4325135 7 18410011022893506901 4339292 15 17703498992007252455 437795 160 18341320176520467026 484989 97 18340207517691654243 54039377 194 18263083366417312691 5758199 1 18337393747203568712 6673363 416 18272937145958525568 99344 41 18336827502899454894 > 547.53 27.47 3.24 0.78 27 0.99 0.02 2.17 1.63 -9.4 -0.42 0.24 -0.05 -1.85 > 1157.86 > 307.4 > 2 5 10 $$$$