53658578 -OEChem-04232412313D 58 60 0 0 0 0 0 0 0999 V2000 -5.2013 0.5614 1.5657 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 2.2035 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 -0.6613 0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 -0.2918 -0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 0.6690 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -1.3016 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 -1.4915 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 1.6583 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -2.3881 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -1.1136 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 1.7698 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 -3.0842 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -1.9479 3.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 1.8010 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 1.6155 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 1.5748 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 0.9777 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 1.2038 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 1.1630 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 0.5445 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 0.6827 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 0.2824 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 -0.1427 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 -0.5419 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8313 -0.3281 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8982 -1.1481 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6938 -0.9305 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2355 -1.3359 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 1.0514 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 0.6581 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -0.5891 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -1.7155 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 -2.5542 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -1.4020 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 2.6399 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 1.4127 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -3.1518 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -1.9457 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -0.0652 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -1.2602 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 2.5195 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 0.8025 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 -3.8523 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 -3.5690 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 -2.3724 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.6643 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -1.7973 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -3.0142 2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 1.7909 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 1.7359 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 1.0536 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 0.9989 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 0.0855 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 1.1688 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 -0.0141 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 -1.4686 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7365 -1.0835 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9210 -1.8026 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 22 2 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 19 2 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 3 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 53658578 > 1 > 4 25 11 39 45 49 24 40 15 14 9 51 5 37 33 34 17 18 47 50 44 43 31 2 28 3 46 6 10 30 1 32 22 48 29 19 7 41 8 42 38 26 23 20 13 12 36 35 27 21 16 > 33 1 -0.08 11 0.28 14 0.08 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 -0.18 21 -0.11 22 0.33 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.57 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 7 0.27 > 11 > 8 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 22 23 24 rings 6 14 15 16 17 18 19 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0332C3D200000004 > 62.2982 > 40.667 > 10 15 15482669108586152513 10299344 5 18343021116634352449 10319926 262 16702016513590593427 10673678 19 11242259541339567692 10951579 204 16516233034087672613 11135609 127 12540702552818291894 11408170 132 17095512960312036221 11408170 253 13551736406550719359 11456790 92 14117522004744059582 11719270 70 16630535046017755061 13533116 47 18261104197319211313 13668630 136 18410009931750299927 13692114 37 15984532429794037919 13782708 43 18409726257597625965 14251764 18 18272933856002325653 15119646 104 18273500069904032343 15183329 4 18341615949205740245 15198563 99 17313656071674391725 15352257 5 17676487280930625603 15475509 35 17274818018288342550 19301679 30 17775012220082860964 2026 5 18337111150993182046 20771845 171 14634862029532530712 21033648 29 12031493403189296164 21315759 40 18272938267081756525 21344244 181 18409737240451890386 21792934 111 13110693700350075248 22224240 67 13254803447488961765 23559900 14 16805318929660975209 3472631 163 12468653724713682098 3633792 109 17749380461082869145 3711267 37 11963661189551146095 397830 11 13613949089378965509 445580 126 11887953242024209091 5265222 85 12540990615858876313 5372103 7 13696171604303052798 57828716 16 17203058383174087768 59682541 52 17240197729295927616 59755656 215 17168139048573433441 9980921 221 16733539404669354045 > 564.24 26.92 2.51 2 32.71 0.84 0.77 17.41 -4.53 -6.1 -0.77 -1.9 1.2 -0.46 > 1164.43 > 325.4 > 2 5 10 $$$$