70237460 -OEChem-04232419043D 75 79 0 1 0 0 0 0 0999 V2000 4.2179 -0.8005 4.0244 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 3.3276 1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -1.1222 -0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 1.8079 -1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 -1.3498 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 2.2105 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -1.6955 -1.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 1.6461 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 1.8648 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -1.2080 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 3.2663 -0.4428 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5464 3.3785 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 3.9469 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 1.1846 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 0.1017 -0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1405 1.3157 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 2.6941 -2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 4.8603 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 2.6953 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -0.2265 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -1.0538 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5053 1.9555 1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -0.1094 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 -0.0379 -0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0140 -0.7824 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1685 -0.8135 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 -2.0109 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 -1.2645 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -0.9450 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -0.8197 1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 1.3426 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -2.4682 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -0.0425 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 1.3415 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -2.7145 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -3.5234 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -4.0163 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -4.8253 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -5.0718 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -2.0383 -2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 3.7600 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 5.0089 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 3.9058 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 0.3311 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 3.1187 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 1.6138 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 2.8326 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 5.4106 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 5.3597 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 4.9634 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 3.1967 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 1.6122 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 2.7945 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -0.5458 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -0.6252 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 0.8542 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8699 0.0808 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -1.6959 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -0.1659 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0192 -0.2070 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5835 -1.6995 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -2.2749 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -2.9456 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 -0.3902 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9809 -1.9090 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -1.9006 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 1.9540 3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -3.3561 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -4.2839 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -5.6467 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -6.0858 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8043 3.1173 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -1.1084 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -2.6922 -3.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -2.4549 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 5 29 2 0 0 0 0 6 34 1 0 0 0 0 6 72 1 0 0 0 0 7 35 1 0 0 0 0 7 40 1 0 0 0 0 8 34 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 21 54 1 0 0 0 0 22 31 2 0 0 0 0 23 29 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 30 33 2 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > 70237460 > 1 > 1 93 83 158 172 100 156 22 92 149 84 170 38 108 76 103 166 35 169 105 135 28 133 183 162 55 145 78 45 139 81 167 178 131 180 109 137 94 54 80 88 42 132 50 31 148 104 90 17 175 91 111 11 112 56 71 114 53 128 120 101 21 2 174 121 129 122 106 43 75 171 29 113 24 181 69 164 58 160 126 125 62 89 32 64 130 138 27 14 123 116 60 134 82 87 153 52 72 61 33 59 66 127 51 18 98 173 5 99 16 143 177 46 57 9 168 30 95 163 142 65 40 85 141 20 146 140 15 144 68 124 34 25 176 136 36 26 159 70 67 150 155 3 74 23 110 97 10 151 157 41 165 115 154 13 147 19 8 7 102 63 117 96 179 119 152 86 39 48 161 47 73 49 107 118 77 44 4 79 182 12 6 37 > 41 1 -0.18 10 -0.66 11 0.3 13 0.28 14 0.12 15 0.34 16 0.57 2 -0.36 20 -0.14 21 0.57 22 0.08 23 0.06 24 0.06 25 0.3 27 0.3 29 0.57 3 -0.56 30 -0.15 31 -0.15 32 -0.14 33 0.18 34 0.66 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.28 5 -0.57 6 -0.65 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.5 8 -0.57 9 -0.48 > 9.4 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 8 34 anion 4 12 17 18 19 hydrophobe 6 10 24 25 26 27 28 rings 6 14 20 22 30 31 33 rings 6 2 9 11 13 14 22 rings 6 32 35 36 37 38 39 rings 7 3 9 14 15 16 20 21 rings > 40 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042FBD1400000001 > 150.541 > 71.162 > 10169797 241 17895489102114858539 10483366 6 18337409201049833764 11297750 10 17837759042277727538 12422481 6 18266715000739114819 12788726 201 17545326276312088595 13692114 37 17694499647414628718 13757389 114 17326350212025462869 14068700 675 17487330444304045027 15064986 96 18338514244031068914 15082195 135 18409173203702223447 15392192 104 18045517558831794403 15420108 30 17977091693652641432 15439362 3 18195539310017526180 15664445 248 18334014956566680730 15775530 1 17691940706152119416 15968369 26 18334571360800655983 16988056 13 18412546478999742428 1979834 28 18341038696774009371 21133410 230 17980463591606407778 2260408 40 18129365043152774369 23559900 14 18408890603465258071 244849 19 18121758579115335247 25222932 49 16880479469660389915 25223398 141 15577218162680069549 27425 322 16592257924225222020 3411729 13 17969785369934796508 4144715 1 18334584538650876577 563151 74 17201323366056237715 57527358 35 14834121162179393386 57527585 103 17329682359791769056 6823239 73 18408327665769010511 9896288 288 17045121556690711064 > 774 13.39 6.33 2.71 35.9 1.36 1.77 1.35 0.94 -9.45 -3.05 -5.06 -0.32 1.75 > 1668.654 > 423.5 > 2 5 10 $$$$