18677178 -OEChem-05012417203D 86 89 0 1 0 0 0 0 0999 V2000 2.5616 3.5430 -3.2207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 5.9395 -1.3166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 0.4370 2.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 0.4321 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -4.2349 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 0.7348 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -1.9201 0.9327 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0284 2.5998 -0.7834 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 1.2984 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 0.7999 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 0.7543 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 0.9037 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 1.1679 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 1.3129 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 1.0919 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 0.4026 0.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1586 0.0596 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2747 1.3943 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 -0.7374 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -0.6350 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 1.2387 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 1.8035 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -1.8131 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -0.8201 3.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 2.0410 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 2.8363 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -3.1681 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -3.1818 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 3.3115 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 4.1066 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 4.3443 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -3.0428 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -2.4237 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -3.5321 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -2.2936 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -3.4021 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -2.7827 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -1.6320 -3.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -3.9254 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.1267 -3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -2.8818 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 2.3952 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -0.3357 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 1.1317 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 1.3919 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -0.1729 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 0.7162 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 2.2570 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 2.4080 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 0.9551 3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 1.0864 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 2.1152 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -0.9275 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -0.0097 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 0.9106 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3411 1.2576 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 2.4708 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 -1.1310 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 -1.0914 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -1.2368 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.2918 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -0.7309 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 -2.7852 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.4609 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -1.1971 3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -0.6472 4.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 3.2752 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 2.9778 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 1.2417 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.6959 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -2.4589 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -4.1622 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 4.9004 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -2.0407 -3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 -4.0343 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 -2.6765 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -2.0807 -4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -1.8173 -4.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -4.8115 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 -4.2697 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 0.3527 -3.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 0.3315 -4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 0.0869 -2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -2.0170 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -3.3077 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -2.5313 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 21 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 42 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 29 1 0 0 0 0 25 69 1 0 0 0 0 26 30 2 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 28 32 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 74 1 0 0 0 0 34 36 2 0 0 0 0 34 75 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 M END > 18677178 > 1.6 > 7 132 93 56 14 170 75 148 143 125 154 119 66 27 84 149 13 116 156 40 126 152 98 164 183 34 145 99 36 102 72 67 38 91 49 87 165 63 41 108 166 171 161 55 105 122 106 115 33 178 184 70 136 16 124 111 142 147 17 39 4 185 79 172 71 90 118 62 65 61 44 155 123 159 48 138 53 57 54 31 60 82 175 110 76 5 88 58 100 94 133 73 68 25 141 69 77 95 21 114 158 182 167 43 23 78 144 113 47 42 168 129 19 137 146 107 32 80 150 35 96 104 176 139 92 180 28 46 134 117 97 12 37 174 186 112 179 83 9 153 51 181 135 24 52 169 86 177 157 2 74 18 26 59 15 162 50 11 10 127 85 160 8 128 89 6 151 109 101 163 20 22 173 45 29 140 121 131 130 3 81 120 1 64 30 103 > 41 1 -0.18 10 0.06 13 0.27 14 0.27 15 0.27 16 0.42 2 -0.18 20 0.3 21 0.57 22 -0.14 23 0.3 24 0.28 25 -0.15 26 -0.15 27 0.57 28 0.2 29 0.18 3 -0.56 30 -0.15 31 0.18 32 -0.14 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.14 39 0.14 4 -0.57 5 -0.57 6 -0.81 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.8 > 13.4 > 12 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 41 hydrophobe 1 5 acceptor 1 6 cation 1 8 donor 3 10 18 19 hydrophobe 6 22 25 26 29 30 31 rings 6 3 7 16 20 23 24 rings 6 32 33 34 35 36 37 rings 6 6 9 11 12 13 14 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 011CFDBA00000007 > 108.8924 > 60.896 > 11093857 51 18060150833766727454 11421498 54 17615968150561018810 12156800 1 15668230637001640746 12608794 3 18046592747188996850 12788726 201 17626371686401006815 14040221 178 17314520429415517093 14114206 34 17190654006026265502 14918310 93 18269559330531570860 15324884 4 17262121777365733402 16067690 210 16752707568353732580 18365409 1 17987228006014212998 19311894 1 16827841600574559026 20764821 26 18059851813632360411 21304303 282 17764866193196537696 22121540 332 17530681018048881812 23559900 14 18341059523133555771 3044373 193 18113621179890566109 3493558 16 18338788035596656063 35225 105 17559400368628447327 46939830 39 18044398044823473782 513532 50 15792319032188492911 > 814.95 11.22 6.92 3.46 17.83 1 2.13 11.05 -2.82 -8.5 2.49 -0.53 -0.49 -2.96 > 1696.989 > 465.6 > 2 5 10 $$$$