24825423 -OEChem-05092406173D 64 67 0 1 0 0 0 0 0999 V2000 1.8035 5.3898 1.3479 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -0.2125 -0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.7995 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2376 -2.3319 -0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9473 -0.6337 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -2.9430 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -2.5768 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -1.7740 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.3300 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -1.3049 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 1.0352 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -1.2451 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.0602 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -2.4713 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 1.2449 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 2.1235 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -0.1494 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 -0.9737 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 1.3687 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -2.7268 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 0.1019 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 2.5427 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 3.4216 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 3.6311 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 -0.6990 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 1.6433 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 -3.9467 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 0.8316 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 0.6095 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 1.1142 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 -2.7614 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -0.7492 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 0.3350 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -3.4644 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -3.6731 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -2.7204 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -3.4756 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -1.5329 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -1.9926 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 0.2309 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -3.3494 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -2.3667 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.4110 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 2.0025 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 0.6677 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -2.0037 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 2.1840 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.8534 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -2.8800 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 0.7119 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -0.8275 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 2.6887 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 4.2588 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 -1.5042 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 2.6621 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 -3.8176 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 -4.8468 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -4.1073 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 1.7801 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.2304 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3045 0.8233 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 1.7428 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 0.1841 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 1.6373 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 23 2 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 26 2 0 0 0 0 19 47 1 0 0 0 0 20 27 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 28 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 24825423 > 1 > 1 22 5 11 7 32 36 20 15 24 29 27 13 4 18 31 9 21 19 10 17 8 23 16 35 2 12 3 26 28 34 25 6 30 14 33 > 33 1 -0.11 10 -0.14 11 0.03 12 -0.14 13 0.1 14 0.14 15 -0.15 16 -0.15 17 -0.29 18 -0.15 19 -0.15 2 -0.87 21 0.14 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 29 -0.15 3 0.51 40 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 52 0.15 53 0.15 54 0.15 55 0.15 61 0.15 7 0.14 9 -0.17 > 8.8 > 9 1 1 hydrophobe 1 2 cation 1 2 donor 1 27 hydrophobe 1 30 hydrophobe 5 3 4 5 6 8 rings 5 3 4 7 9 10 rings 6 11 15 16 22 23 24 rings 6 13 18 19 25 26 29 rings > 30 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 017ACE4F00000001 > 99.5769 > 46.16 > 10675989 125 18045785589436611710 10906281 52 18340222807479789652 10930396 42 18197755857214536056 11049842 53 17829895686955435252 11578080 2 18051425255285456765 12035758 1 18340200890272429368 12788726 201 18122915226666876878 13140716 1 18050839215508659448 13402501 40 18411982494033543236 13583140 156 18337117881349203851 13590594 115 18126854798541808433 14849402 71 18412833490902032337 14955137 171 18193543490033356931 17980427 23 16987744379117147209 17980427 26 18196068118811291583 18608769 82 18188782776836881579 20715895 44 18259710003801176532 20832881 197 18264486192180874355 23558518 356 17474398975984677270 23559900 14 18271241737366039841 34934 24 18410295830691415046 3493558 16 17677068891910332476 350125 39 17981341293098479911 4340502 62 17385447613398450666 57527295 17 18410852183511642403 7399639 24 17832991920620917963 > 618.35 10.82 5.33 1.66 7.15 4.7 -0.49 0.56 4.68 -5.44 -3.21 -1.02 -0.23 0.64 > 1309.862 > 354.4 > 2 5 10 $$$$