44211454 -OEChem-04192416203D 58 61 0 0 0 0 0 0 0999 V2000 -2.3436 0.2855 0.7295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 2.4077 1.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 2.1463 -0.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 0.0927 -2.7555 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 1.4990 -1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 1.1482 -3.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 2.0080 -2.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4646 -0.7561 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -1.7228 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -0.5965 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 -1.9074 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -0.3036 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3960 -2.8884 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -0.5059 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 1.6792 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8347 -3.1291 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 0.3663 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -1.5659 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -0.8820 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 0.1782 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -1.7540 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -1.0765 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4859 -0.4827 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -1.8837 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -0.6959 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 3.7443 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 3.4908 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 -2.0969 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 0.3562 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 -1.5031 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 4.3480 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 0.2175 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -1.1200 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 -1.3412 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -2.6949 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 -0.2415 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -1.5910 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1523 -0.9356 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -2.2658 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -1.2784 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 0.2895 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 -2.5115 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8680 -3.8494 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8749 -3.5458 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4057 -2.1953 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3224 -3.8347 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 1.1928 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 -2.2710 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 0.8664 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -2.5878 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -2.3557 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -0.2400 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 4.3362 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 3.8729 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 -2.7252 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6561 -1.6687 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 5.4232 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 1.2881 -4.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 2 26 1 0 0 0 0 3 15 1 0 0 0 0 3 27 2 0 0 0 0 4 6 1 0 0 0 0 4 29 2 0 0 0 0 5 7 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 44211454 > 1 > 1 34 56 70 25 101 33 106 119 124 83 116 113 96 100 5 84 78 114 28 22 37 112 73 74 44 110 63 103 104 111 79 59 122 67 30 80 87 95 48 2 86 117 31 75 123 42 81 47 17 10 92 9 72 18 118 93 23 89 60 45 97 61 26 46 14 82 24 11 64 35 58 91 54 105 19 69 98 62 29 36 107 13 109 88 65 8 76 68 43 40 6 108 51 125 115 53 39 94 55 90 52 71 32 4 57 66 12 121 15 41 38 20 16 99 77 3 85 49 50 102 27 21 120 7 > 36 1 -0.84 10 0.37 12 0.51 14 -0.14 15 0.72 17 -0.15 18 -0.15 2 -0.62 20 -0.15 21 -0.15 23 0.05 24 -0.15 25 -0.15 26 0.16 27 0.16 28 -0.15 29 0.46 3 -0.62 30 -0.15 31 -0.15 4 -0.71 47 0.15 48 0.15 49 0.15 5 -0.23 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 0.27 6 0.57 7 -0.42 > 10 > 9 1 16 hydrophobe 1 3 acceptor 3 4 5 29 cation 4 1 2 3 15 cation 4 8 9 11 13 hydrophobe 5 4 5 6 7 29 rings 6 14 17 18 19 20 21 rings 6 2 3 15 26 27 31 rings 6 22 23 24 25 28 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A29CFE00000001 > 83.0724 > 45.672 > 10906281 52 16952283983647036570 11513181 2 17255677495726766445 12166972 35 18187079563845973804 12422481 6 17609213456116474602 12788726 201 18335130965501678843 13673619 4 17917986205330923691 14068700 675 18409163320845409677 14294032 229 18197787596416289305 14347332 77 18411978035973138139 14556957 393 18260274044881674877 14790565 3 16810433922531399092 16994733 274 14924206198679651327 20775438 99 17691948772238507311 21033650 10 18054255171045828394 21133410 221 16038341691414229372 2132832 1 18260828193845907756 25223398 141 18341322310770916499 3388396 114 18115888449501797524 42767 28 16515680078987319643 46194498 28 17775284980528710480 5219985 9 18341611547460542987 57527585 21 17827114854639198317 6700243 42 17844835636030594037 > 603.1 17.7 4.22 2.18 19.61 4.55 1.06 -21.39 6.99 8.31 0.06 -2.25 0.63 -3.64 > 1294.421 > 328.6 > 2 5 10 $$$$