21904455 -OEChem-10101914593D 76 79 0 0 0 0 0 0 0999 V2000 5.6104 1.4464 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -3.5331 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -0.2336 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 0.1751 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.8454 -2.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -3.0833 -2.3683 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -1.5674 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -1.6831 1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 -0.6135 0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 0.5479 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 1.3797 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -0.8360 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.4750 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -1.0931 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.1176 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -1.3715 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 1.8240 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 1.3217 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 -1.4337 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 1.8838 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -1.9011 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 2.8643 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -2.6145 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 2.6560 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 2.0683 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -2.6765 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 2.7157 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -3.1078 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 2.8396 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 -3.2668 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 3.1019 2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -1.4495 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 2.3645 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -2.3759 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -2.2634 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 1.8759 -2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 3.7293 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 2.4248 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -2.0217 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 0.1593 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 0.9160 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 2.1940 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.8953 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 1.4726 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 0.7687 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -1.0399 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 1.6245 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 3.4707 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -3.0757 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 2.9520 4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5918 2.0570 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 -3.1894 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 3.0700 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -4.0160 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 3.4238 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -4.2359 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 3.7494 3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -0.4230 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 -2.1364 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -1.5333 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -0.6261 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -1.8109 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -3.3392 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -0.7245 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 1.0308 -2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 2.6753 -3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7155 1.5725 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 3.6772 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 4.0610 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 4.4919 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 2.4721 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 3.3162 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 1.5781 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -2.4682 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2551 -2.4768 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -0.1646 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 40 1 0 0 0 0 2 34 2 0 0 0 0 3 40 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 28 2 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 7 61 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 64 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 25 2 0 0 0 0 18 45 1 0 0 0 0 19 26 2 0 0 0 0 19 46 1 0 0 0 0 20 27 2 0 0 0 0 20 47 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 48 1 0 0 0 0 23 30 2 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 21904455 > 1.2 > 1 45 28 10 53 32 24 18 40 2 23 9 38 20 50 47 17 51 7 52 26 21 49 43 42 19 8 37 44 35 27 4 46 15 30 12 36 6 41 5 48 29 11 31 16 14 33 25 34 22 3 39 13 > 57 1 -0.43 10 0.8 11 -0.14 12 -0.14 13 -0.14 14 -0.07 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.26 33 0.28 34 0.69 35 0.3 39 0.3 4 -0.85 40 0.78 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.71 61 0.37 64 0.37 7 -0.49 76 0.37 8 -0.73 9 -0.73 > 14 > 13 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 4 33 36 37 38 hydrophobe 5 5 6 14 21 28 rings 6 11 15 18 22 25 29 rings 6 12 16 19 23 26 30 rings 6 13 17 20 24 27 31 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 014E3C4700000001 > 149.2117 > 66.025 > 10032420 55 18191583253694532035 10906281 52 18058743381826788513 11007060 377 17101481251446297294 11513181 2 17057248727278274406 11578080 2 17895205376301009833 12788726 201 18058750112088104992 13911987 19 18059571352542063117 140371 6 18125724478427334883 14415361 192 18120673554396943581 15001296 14 18410296900412565168 15513586 35 18265336285982838968 20764821 26 17987215859630188712 23559900 14 18193562164403538010 3298306 158 18411695499949867425 3493558 16 18187088342680285125 44880168 125 12757439293802184568 469060 322 17533515662003795036 5265222 85 17619618529287276096 57527585 21 17702956820583343289 > 775.69 12.81 5.27 2.85 16.84 0.32 -0.32 -7.41 3.81 0.05 -0.34 -1.23 -0.58 -1.03 > 1681.811 > 421.8 > 2 5 10 $$$$