59383580 -OEChem-04192401573D 57 61 0 0 0 0 0 0 0999 V2000 -6.2231 -4.3672 -0.6437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -3.5237 -1.1427 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 0.8802 2.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -2.5539 -1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 4.2007 -0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.4137 0.9358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -0.8812 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -2.0495 -1.3637 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 2.1214 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 1.9670 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 3.6043 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 2.7844 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 4.3673 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 4.9763 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 4.7966 -2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 6.4459 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.8461 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 0.1765 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 0.4919 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -1.2597 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -0.4087 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -1.4922 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -2.2795 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -0.5823 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.6130 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -2.4331 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -1.5985 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -2.2879 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 -2.6807 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2318 -2.4638 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 -2.9967 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 -3.6005 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 1.6765 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 2.3024 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 0.9120 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 3.7252 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 4.0544 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 2.6878 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 2.3418 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 3.9909 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 5.4199 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 4.6454 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 1.3866 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 5.3342 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 3.7504 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 5.2258 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 6.9126 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 6.5690 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 7.0163 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 1.2851 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -2.9639 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3765 0.0608 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.2906 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -3.2196 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 -1.7381 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -1.9489 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 -2.9364 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 M END > 59383580 > 1 > 1 18 83 52 55 71 45 34 35 64 24 29 103 72 30 70 94 47 38 60 10 15 20 79 7 53 28 9 75 80 50 61 73 49 63 25 77 37 46 40 92 84 6 91 90 57 16 21 11 32 48 36 68 76 95 67 98 74 33 102 58 13 43 100 65 2 66 19 86 88 87 17 44 54 78 97 39 82 85 99 3 8 23 26 5 101 89 4 42 51 12 81 59 14 62 93 22 56 41 27 31 96 69 > 36 1 -0.12 12 0.27 13 0.27 14 0.27 17 0.71 18 -0.24 19 -0.15 2 -0.08 20 -0.15 22 0.21 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.04 3 -0.57 30 -0.15 31 -0.15 32 0.16 4 -0.02 43 0.37 5 -0.81 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 -0.73 7 0.38 8 -0.41 9 0.3 > 7.2 > 10 1 3 acceptor 1 5 cation 1 6 donor 3 14 15 16 hydrophobe 3 7 8 22 cation 5 2 29 30 31 32 rings 5 4 8 22 25 28 rings 5 7 18 19 20 21 rings 6 20 21 23 24 26 27 rings 6 5 9 10 11 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038A1F1C00000001 > 58.5862 > 50.839 > 10032420 55 17838021876969610621 10258939 38 18339909529146206226 105312 117 18047477716900384548 10688039 33 18339927112046190634 11049842 53 16684564248543257048 11297750 10 18272359906753464242 11386260 185 18050547824418138911 11411753 29 17899414471050535595 11991303 11 18048048371666607598 12156800 1 17842034119252690477 12166972 35 17915464020162462315 12522641 126 17333647675384707047 12741549 16 18116416219445850102 12788726 201 18335419075934128658 13540713 4 17988359270657221722 13690498 29 18200614526926944774 13911987 19 16465046116218093534 14675019 173 18262533592953460171 15082195 135 17403165393209430879 15198563 99 18408888442516356277 15210252 30 17905895030320552200 15439362 3 17690559011242116787 15775530 1 17915997180121537360 16988056 13 18121486123691466669 18365409 1 18263646152333594853 19319366 153 17261296013351239941 20642791 178 17042598185403594992 20721686 124 16891446660039308345 20739085 24 17765421433171408090 21049683 271 18056767761258188370 21365058 113 18192719062354696079 21641784 216 18265072373649264972 23559900 14 17910952766766467035 24771750 20 17036701500248871621 3103668 31 18336543829405683325 4058900 60 17402338070527256484 4409770 3 18198630925528243715 44802255 64 17830767282486491614 6609424 69 17465624147862446069 86090 222 17763977534599029093 > 632.6 10.36 8.99 1.94 3.05 19.34 -0.31 -20.38 1.9 5.82 5.73 -0.4 1.53 1.43 > 1361.424 > 352.4 > 2 5 10 $$$$