60187474 -OEChem-05052405113D 69 73 0 1 0 0 0 0 0999 V2000 -4.6724 -3.3640 -1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -3.8056 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 2.2662 -1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 3.9085 0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7434 0.9124 -0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -2.6069 -0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 1.0819 -0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.5799 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 0.5807 0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 0.4715 0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -0.1271 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -1.5513 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 0.0516 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 0.9109 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -0.0327 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -2.4797 -0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0664 -1.0333 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 1.8432 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.0551 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 1.2169 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 0.7876 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -3.0570 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -3.6765 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 2.5975 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 1.3786 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 1.6641 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -4.7135 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 3.4862 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 3.0243 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -5.8103 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 0.6251 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 0.9999 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 0.3067 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4147 3.3725 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 1.4543 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1578 2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -1.5711 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -1.7982 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 1.5113 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 0.3884 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 -0.8814 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.8594 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -3.0158 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 2.5006 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 2.4910 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -0.9043 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 0.2931 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 -1.1629 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -3.9871 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -2.3592 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 2.9873 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 1.2414 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -4.2415 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -5.1391 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 4.5478 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 -3.7337 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 0.0738 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -6.3116 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -6.5666 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -5.4234 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0883 4.2136 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4925 2.6972 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7525 2.9032 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 0.9183 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 1.2672 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 2.5301 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -1.1315 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2540 -0.2640 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 0.5506 3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 9 25 1 0 0 0 0 9 31 1 0 0 0 0 9 57 1 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60187474 > 1 > 1 29 71 16 58 74 32 79 41 69 76 25 14 78 40 47 48 61 11 46 75 27 12 77 4 38 30 81 7 50 19 9 51 13 54 68 10 82 55 49 3 52 34 65 66 62 63 31 26 23 17 8 56 6 15 45 53 73 2 33 35 20 72 36 59 70 5 67 60 37 57 42 21 24 39 44 43 83 18 28 22 64 80 > 38 1 -0.68 10 -0.41 11 0.18 12 0.3 13 -0.18 16 0.48 17 -0.33 18 0.3 19 0.3 2 -0.57 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.69 26 -0.15 27 0.06 28 -0.15 29 0.08 3 -0.57 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.36 48 0.27 5 -0.02 51 0.15 52 0.15 55 0.15 56 0.4 57 0.37 6 -0.66 7 -0.66 8 0.03 9 -0.49 > 8.6 > 15 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 8 cation 1 8 donor 1 9 donor 5 5 10 31 32 33 rings 5 8 13 17 20 21 rings 6 20 21 24 26 28 29 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396635200000001 > 93.0921 > 76.299 > 10165383 225 18271246024297861145 10190206 1 18272077311143834197 10290309 65 18121214277667956165 10319926 262 18201430420004070712 10411042 1 17910107242735683303 11007060 377 18343869922051363987 11136131 41 18118685414367675075 12107183 9 18335139791316865956 12144603 126 18187368736660138972 12788726 201 18195522812831824743 14068700 675 18123741213233965927 14150023 24 18335419002929720337 14294032 229 18272656749534661537 14394314 77 18410004443346942512 14400156 188 17540822024636309931 14790565 3 18336548205539501194 14866123 147 18337953492858354811 15021287 119 17313103064380245300 15183329 4 18040988601363612174 15230672 131 18337392635482733342 15250474 111 18115580595568494770 15320294 125 18114736045894316276 15351339 4 17843963637542667457 15361156 5 18055354897395602390 15420108 30 18340197493364858599 15439362 3 18126571107129363917 15444296 121 18336551629124458052 15684973 49 18342165704920031887 15927050 60 18341895139481954503 15968369 153 17838607109240029226 16990350 14 17764596412814933304 20554085 129 17917138399554628432 20642791 35 18196660583474645710 21639891 77 17916587673621424825 21756936 100 18273208682396347949 23516275 137 18044675109132724146 23522609 53 17969241039440453892 23559900 14 17989204876160106048 3383291 50 18337109080908440979 3411729 13 18266743472203965675 3610482 184 18042706038209980028 4073 2 18338517560484013296 4144715 1 18195807599413275248 5028188 123 18340212982051007196 5265222 85 18340493377772198464 5385378 56 18195252118165011433 59755656 520 18410007723831479676 6009941 240 18060419119220573208 6058803 2 17825960496432241540 6371380 46 18342731927643755592 7226269 152 17989489615048243864 9896288 288 18411146844512576003 9981440 41 18335991891706230753 > 686.61 17.9 6.07 1.52 26.45 8.94 -0.06 -18.58 -3.72 -10.22 -1.49 1.99 0.33 -3.62 > 1483.342 > 374.8 > 2 5 10 $$$$