56250265 -OEChem-05092407493D 66 67 0 1 0 0 0 0 0999 V2000 6.0146 -2.1544 -1.8846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 2.0424 -0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -2.1321 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -0.6492 0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 -2.0813 0.1740 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.1639 1.8446 -1.4451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -2.9116 0.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -1.5811 -0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -0.1340 -0.8861 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7523 -0.6091 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -0.6184 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -2.1172 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 -2.5368 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -2.5349 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 1.3623 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -2.5012 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 3.2520 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 3.8984 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 3.2717 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 3.9824 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -2.9124 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -3.3568 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 3.4152 1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -1.5729 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 4.1631 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -0.5283 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -0.6777 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.6780 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 0.3791 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.7348 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 1.5854 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 -0.5220 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5398 -0.3485 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 -0.1145 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -0.2944 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -0.1368 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -2.4315 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -2.6297 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -2.1414 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -3.6312 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -3.5815 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -1.9242 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 1.1959 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 3.7622 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 3.3437 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 3.8099 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 4.9689 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 2.2093 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 3.3324 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 3.9143 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 5.0491 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -3.7175 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -3.0849 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 3.4435 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 2.3607 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 -4.3938 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -3.3107 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -2.7279 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 3.7143 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 4.1267 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 5.2130 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -2.4348 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 0.8818 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4601 0.2791 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 2.6748 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 2.4084 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 56250265 > 1.6 > 1 38 86 40 53 144 124 13 29 105 134 41 60 136 110 71 97 125 65 21 16 50 62 171 170 109 51 32 37 168 49 116 94 129 22 140 80 72 149 123 133 169 156 42 92 158 161 104 26 61 70 91 59 19 27 128 2 88 163 114 111 106 152 33 44 130 115 174 127 131 167 74 159 66 4 176 98 175 151 143 108 119 90 58 23 78 173 139 25 137 113 101 145 48 121 28 177 85 120 82 93 89 132 135 157 83 99 118 122 126 36 154 8 63 9 55 15 155 54 96 117 102 148 84 3 64 81 164 150 47 112 17 165 5 75 103 69 76 31 11 7 178 141 46 100 87 12 18 147 35 107 95 24 43 57 6 34 79 77 39 73 153 52 67 14 172 56 68 162 20 146 10 166 30 142 160 45 179 138 > 30 1 -0.18 11 0.27 13 0.27 14 0.33 15 0.57 16 0.57 17 0.3 2 -0.57 21 0.36 22 0.3 24 0.57 26 0.12 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 43 0.37 5 -0.81 6 -0.73 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.66 8 -0.55 9 0.06 > 15.2 > 10 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 4 18 19 20 23 hydrophobe 6 26 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 035A4F9900000001 > 57.4774 > 50.745 > 10670039 82 18333452023787880134 10864689 126 18341603764167639997 12788726 201 18410858755175245306 13402501 40 18338514256578288545 14279260 333 18053941754656567262 14394314 77 18336270034052920917 14739800 52 18114169822537954002 14765038 42 18270132197427815737 14931854 50 18337663101840735765 14932702 115 18126830617211274425 15001296 14 18114178678850124132 15183329 4 17560813142792787494 15326923 133 18128809935857544096 15351339 4 18335413522445832738 15968369 26 17906694113017664360 16067689 391 17628922231740450702 16992787 43 18261948537262744117 17627616 140 18118119169393407866 19311894 1 17552939334320695902 19611394 137 17679597893899988867 23536364 44 18271812259431096048 23559900 14 18262510520336619085 238918 7 17695319848824124936 3493558 16 18191592951936329934 354706 132 18188500056103605420 3918712 181 18114453535229328492 42767 28 18265332798764657604 437795 96 17980473787494271024 50150288 127 17057813901756398977 5047190 69 18339071692590637888 5171179 24 18127681845548645201 54131252 337 17767932657995606031 6608658 132 18336531803318588879 9980921 221 18123216544956836062 > 602.3 15.26 6.15 1.76 9.69 4.86 0.72 -2.65 -7.92 -2.47 2.78 0.79 0.85 3.26 > 1207.778 > 353.1 > 2 5 10 $$$$