446156 -OEChem-05092412503D 67 68 0 1 0 0 0 0 0999 V2000 -3.8142 5.0099 0.0163 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 -1.1295 -0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 3.8810 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 1.3010 -1.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 -1.0756 1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -1.3018 -0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -2.6957 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 -2.4704 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -1.6065 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.2139 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -0.3095 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -0.1181 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -1.8903 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -3.6865 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -1.0575 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 1.2178 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 0.8198 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 2.6907 0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8449 -2.7621 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -2.5337 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -4.6572 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -4.4294 1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 2.3835 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 1.5256 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 1.1294 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1935 1.9668 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 1.7498 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 0.8084 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 3.2478 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 3.0308 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 3.7797 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0084 -0.9859 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -0.6183 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 -0.9762 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -3.4641 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 -1.7612 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -0.0873 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 1.0674 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 2.8878 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 3.2551 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 2.2880 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -3.7542 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -2.2945 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -2.8982 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -3.5057 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.8907 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -2.6898 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -5.5110 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 -4.1550 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 -5.0463 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -3.7646 2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -5.2854 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -4.8033 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 1.2575 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 0.2729 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 1.5668 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 1.1790 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.9539 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 1.4640 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 3.8312 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 3.4452 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 4.0253 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6824 0.4754 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3697 -1.7900 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2213 -0.0117 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -1.0485 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2569 -2.0057 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 32 1 0 0 0 0 3 18 1 0 0 0 0 3 62 1 0 0 0 0 4 25 1 0 0 0 0 4 63 1 0 0 0 0 5 33 1 0 0 0 0 5 67 1 0 0 0 0 6 33 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 24 2 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 2 0 0 0 0 27 57 1 0 0 0 0 28 33 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 446156 > 1 > 1 6 28 33 19 26 13 22 11 15 23 10 24 16 27 34 5 12 14 4 8 32 20 3 18 7 30 21 9 17 25 2 31 29 > 35 1 -0.19 10 -0.14 11 0.03 13 0.14 14 0.14 15 0.42 17 -0.18 18 0.42 2 -0.56 24 -0.29 25 0.28 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 0.28 33 0.66 38 0.15 4 -0.68 5 -0.65 54 0.15 56 0.15 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.4 63 0.4 67 0.5 7 -0.62 8 0.17 9 0.17 > 11 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 13 19 20 hydrophobe 3 14 21 22 hydrophobe 3 5 6 33 anion 6 16 26 27 29 30 31 rings 6 7 8 9 10 11 12 rings > 33 > 2 > 0 > 1 > 0 > 0 > 1 > 3 > 0006CECC00000001 > 90.5145 > 66.032 > 10305334 12 18190165803451120922 12403259 226 18125439958508936216 12422481 6 18196394695002662019 12788726 201 18337096930788475203 12925494 130 18339635625605974552 13140716 1 18121788493325310883 14347332 77 18412822516495316692 14790565 3 17763185743939065224 15001296 14 18266455585057464368 15042514 8 18191871330362802771 15439362 3 17688865346407964261 16112460 7 18198917902964365209 19591789 44 17908423902310507859 19958102 18 18335128796026125429 22311459 1 18411418422993586315 23559900 14 18266732674313422240 350125 39 18410857633840880857 3886686 26 18120060967590710458 4144715 1 18408892811348220762 460360 51 18263660484580977114 508706 21 18339376209554675598 59755656 215 18410011061115630927 > 637.52 11.79 6.47 1.2 16.57 0.62 -0.06 -0.14 0.51 -7.03 0.89 -0.04 -0.39 0.8 > 1325.828 > 366.7 > 2 5 10 $$$$