24792615 -OEChem-05052419483D 67 72 0 1 0 0 0 0 0999 V2000 6.1884 -3.5593 -0.3210 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 -2.8076 1.5299 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 1.4342 2.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 2.1380 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 0.5256 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -2.4925 -1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -0.2080 -1.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 1.8005 1.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -1.3231 -0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 0.8485 -0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3161 1.8553 -0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5867 1.6837 -1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4946 0.2488 -1.6677 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8206 1.6428 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 1.4403 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 1.9245 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 0.0178 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -1.4783 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.6821 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 1.8175 2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.3151 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -2.3832 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -1.4877 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -0.7342 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 1.6574 3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 0.6625 2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 3.1507 2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 1.7664 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 3.6771 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -2.3454 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 -1.5919 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -2.1237 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -3.6780 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -2.3976 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8804 2.5796 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 4.4903 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 3.9413 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -3.1589 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -4.7131 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -4.4535 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 2.8913 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 2.4396 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 0.3250 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.6423 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 2.0047 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -1.4440 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.1090 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.6931 4.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 2.4794 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 0.6816 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 -0.3022 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 0.7151 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 0.6557 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 3.2702 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 3.9987 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 3.2383 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 0.7121 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 4.1289 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -2.9593 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -1.6197 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -1.1295 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -3.9165 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8556 2.1530 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 5.5519 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 4.5749 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -5.7197 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 -5.2710 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 30 1 0 0 0 0 23 46 1 0 0 0 0 24 31 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 35 1 0 0 0 0 28 57 1 0 0 0 0 29 36 2 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 32 61 1 0 0 0 0 33 39 2 0 0 0 0 33 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > 24792615 > 1 > 1 9 5 7 12 2 8 11 3 6 10 4 > 50 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 15 0.14 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.11 20 0.3 21 -0.14 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 -0.15 38 0.11 39 -0.15 4 -0.57 40 -0.15 46 0.15 47 0.15 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 -0.42 9 -0.24 > 5.6 > 13 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 30 31 34 rings 6 21 28 29 35 36 37 rings 6 22 32 33 38 39 40 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E2700000001 > 152.4832 > 66.675 > 10050765 1 18334306357629401702 10074138 170 18119498120917204089 11578080 2 18411704292196562188 12058002 1 17903876193516980868 12156800 1 18115009832172945898 12160290 23 18189031210344925959 12422481 6 18126841835681591059 12549972 3 18272642442017722088 12788726 201 17897163739833471817 13636023 51 18056771042270324227 13692114 37 18263352613410505141 14020679 6 18125426532245691153 14028597 1 17337309675942988297 15200665 1 18335985277683642397 15219648 81 18121526762498162777 15351339 4 17476352808057402216 15664445 248 17686635935946770861 15775530 1 18271234019072308852 15927050 60 17975136436020689511 15968369 153 18341601655929340383 19301679 30 18189617327284045307 19319366 153 17331408571552032821 21033648 29 18265890268023823937 22223350 30 18264200314367047147 23559900 14 18408040727583161950 244849 19 18201711864440736560 25223398 141 18187943729115925717 508706 21 18410003321800873829 5265222 85 18190474752958168254 613672 6 18047183344200706951 6371380 46 18123178018166636780 6679774 75 17680420053449996467 9777508 108 18408603626598277573 9981440 41 17054660725656403304 > 796.65 11.39 6.57 2.46 0.68 2.62 -1.75 6.51 -0.9 -7.58 -1.16 2.49 -1.47 5.96 > 1751.01 > 441.7 > 2 5 10 $$$$