16757643 -OEChem-05211321443D 83 89 0 1 0 0 0 0 0999 V2000 9.2765 -0.8622 1.5955 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.8283 0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -0.4443 2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 0.7211 -1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 1.8260 -1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.4428 -1.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 0.4141 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 -0.0743 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -1.4326 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -2.4509 0.7219 N 0 0 1 0 0 0 0 0 0 0 0 0 8.1198 1.4472 0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -0.7749 1.2263 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6115 -0.6747 0.9293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1708 1.6076 -0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7256 -2.1750 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -1.3986 -0.6380 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1999 -0.7534 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 -1.8806 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 0.0408 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 1.1282 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 2.4467 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -2.2698 -1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 3.7538 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -2.2378 -2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -3.7101 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -0.9493 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -1.0836 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4869 -1.4169 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2649 -2.4201 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 4.6370 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4171 3.4360 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -0.0399 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 0.0929 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 -1.3200 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 1.1248 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -0.1306 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 0.9624 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -3.8015 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 1.9433 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 0.1901 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 2.3297 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 3.1501 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 3.3203 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 -0.2779 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.1849 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 -2.7970 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -2.6996 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0362 -0.0579 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1975 -1.1379 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7760 -2.7528 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6544 -1.5290 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 2.6971 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 1.8798 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -1.9005 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -1.8747 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.1702 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7683 4.3034 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -2.6328 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 -2.8528 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -1.2256 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 -4.1506 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -4.3375 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -3.7754 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -1.0258 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -1.7388 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -3.2186 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 -2.6123 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 4.2088 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 4.8096 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 5.6137 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7210 2.4684 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9503 4.1585 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8324 3.6512 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 1.0690 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3991 -2.2226 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -1.2399 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -4.0735 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0525 -3.9065 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -4.5426 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 2.5138 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 1.9353 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 3.9214 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 4.2463 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 56 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 55 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 81 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 37 2 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 40 2 0 0 0 0 37 39 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 42 2 0 0 0 0 41 43 2 0 0 0 0 41 80 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 16757643 > 1 > 32 116 37 39 14 74 4 29 131 104 112 88 20 69 121 17 13 101 53 38 80 130 133 107 115 95 100 86 57 9 93 3 61 94 40 123 119 89 2 7 59 96 52 122 49 36 106 27 109 132 128 10 67 118 58 45 21 129 5 73 126 83 43 1 60 41 103 62 70 16 125 120 134 79 48 11 15 56 51 44 71 98 6 30 117 22 8 111 24 108 12 25 90 18 114 55 84 76 65 19 91 72 75 102 33 124 34 87 77 127 110 50 97 99 26 66 82 42 105 63 35 28 113 81 68 78 23 31 54 92 46 64 85 47 > 40 1 -0.06 10 -0.81 11 0.03 12 0.3 13 0.86 14 0.36 16 0.64 17 0.3 19 0.57 2 -0.56 20 0.57 26 0.57 27 0.2 28 0.41 29 0.27 3 -0.68 32 -0.17 33 -0.29 34 0.18 35 0.03 36 -0.18 38 0.27 39 -0.15 4 -0.57 40 -0.09 41 -0.15 42 -0.15 43 -0.15 5 -0.57 55 0.37 56 0.4 6 -0.57 7 -0.66 74 0.15 8 -0.66 80 0.15 81 0.27 82 0.15 83 0.15 9 -0.73 > 8 > 20 1 1 hydrophobe 1 10 cation 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 22 24 25 hydrophobe 3 23 30 31 hydrophobe 5 11 36 37 39 40 rings 5 2 7 13 16 19 rings 5 8 12 15 17 18 rings 6 10 27 28 29 32 33 rings 6 28 32 34 35 36 37 rings 6 35 37 39 41 42 43 rings 6 7 8 12 13 14 20 rings > 43 > 1 > 5 > 0 > 0 > 0 > 1 > 2 > 00FFB38B00000020 > 123.7093 > 102.059 > 10 15 18410576218698397722 10290309 65 17846227617999531351 10369192 42 16917359125976539317 11456790 92 18333722530214396984 12728209 76 18341343257584745556 13782708 43 13479124697554386272 13811026 1 18260265248092183305 13911987 19 17632577124671246547 14118638 360 18411420596304547443 14294032 229 17704070707783046911 14394314 77 18341055112235012433 14747282 125 17775279521224629916 15183329 4 15051735270323324140 15289351 153 18410851041593329712 15328829 1 18131632267038292234 15419008 145 18188199924036919096 15781502 593 18113896117378050458 18603816 31 12757432825807952105 19302320 297 18261119552175927912 19611394 137 17970360415122382803 21033648 144 18261951831048738941 21033650 10 15195299598568389299 22122407 14 18409456894486855312 3178227 256 18040710391021015034 335507 130 18413669132244034246 4144715 1 18334588922721092842 5104073 3 18114185194093615506 99344 41 18336828598406473904 > 836.61 25.35 4.68 1.61 24.7 2.85 -0.39 10.03 8.45 -3.26 -0.46 -0.98 -0.56 -3.28 > 1828.687 > 465 > 2 5 10 $$$$