52835371 -OEChem-04192411033D 64 66 0 1 0 0 0 0 0999 V2000 10.4337 0.6938 -0.0995 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5571 1.4528 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 -2.6544 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 0.4076 -0.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -0.0043 -0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -0.2944 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -1.1547 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.0039 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -1.4793 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3412 -0.2891 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -2.6982 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 -2.3409 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 -1.1368 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 2.3445 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 1.2306 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -1.8337 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -1.1579 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 0.6527 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -1.3078 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 1.1373 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 2.5720 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 3.6082 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 1.9282 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -1.3352 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.3250 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 0.1669 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5159 1.3939 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 -0.8970 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 1.5571 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 -0.7339 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7246 0.4932 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -1.2139 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 0.5207 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 -0.5430 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -3.0821 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 -3.5136 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -3.2004 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 -2.1122 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 -0.8657 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 -1.3798 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -0.7022 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.1466 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.1332 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 1.5065 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -1.9053 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 -1.8519 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 1.8130 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 1.7024 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -0.4762 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 3.5734 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 1.8993 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.5655 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8152 3.9133 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 3.4628 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 4.4479 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 1.0195 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 1.8111 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 2.7047 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -2.3519 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 -1.1426 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 2.2379 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -1.8606 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3253 2.5177 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 -1.5704 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 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 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 M END > 52835371 > 1.2 > 2 52 103 28 171 126 91 179 68 143 166 175 14 96 174 16 112 172 160 57 33 141 124 85 149 38 182 11 74 94 86 130 87 77 76 111 147 116 146 106 155 159 3 144 161 145 177 23 34 26 24 162 44 7 125 134 158 178 84 54 17 170 82 127 105 93 165 169 148 72 45 35 66 55 173 21 90 78 41 154 117 95 97 137 12 107 108 89 184 19 168 32 73 59 49 50 139 99 30 142 167 29 20 138 156 6 40 131 69 114 104 58 113 88 183 1 48 71 75 47 109 80 98 122 15 129 164 101 118 136 181 140 83 180 53 67 46 39 13 70 128 110 56 150 119 163 37 92 42 176 5 64 31 115 43 152 25 60 153 8 79 4 100 9 102 81 63 132 27 61 133 157 135 10 36 123 120 62 121 65 151 51 18 22 > 31 1 -0.18 10 0.3 13 0.3 14 0.06 15 0.57 16 0.57 17 0.3 18 0.3 19 0.37 2 -0.57 20 0.37 24 0.36 25 0.57 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.57 49 0.37 5 -0.66 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.84 9 0.06 > 10.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 4 14 21 22 23 hydrophobe 6 26 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 8 17 18 19 20 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0326342B00000002 > 104.3006 > 45.671 > 10029044 110 16661787634426798892 100830 39 18410856547071931469 10411042 1 17978510060455550047 10454371 7 18342177752171142345 10580692 12 18410575102296901590 10666366 153 18130798846014241748 10669705 176 18342178851946267238 10670039 82 18409161122106795633 10674148 151 18113897178999921464 10906281 52 17676783028136472778 10951579 204 18265351520849160388 11315181 36 18261109695262159775 11408170 108 15430578587124851408 12082328 90 18413105065372276007 12104220 1 18202003196721638361 12758862 11 18200027472999568051 13383665 225 18042424495220486316 13885169 127 18411419522858044422 13914758 101 18410012143948497506 14118638 360 18334287669778894539 14251764 18 17967247611414587610 14294032 229 17895189944700235708 14394314 77 18337676291939333761 150020 25 17989204846216557024 15021287 119 16950287316625610661 15183329 4 17822006519289850546 15276724 80 18114737127840719446 15289351 153 18336537271048982498 15328684 2 17895737535465296616 15461852 350 17703785950992340767 15510794 2 18272937108073336430 15604295 49 18270675493832722496 1577012 14 18261386719988204827 15890870 6 18337669708297060333 195137 175 18186527622622011892 21130935 74 18334573538887054858 21236236 1 18410573985942689991 21298829 104 18334014982389050074 21315763 28 18338234967887709102 21756936 100 17968100815838011403 21792961 116 17203615865813482106 24771293 8 18114184147002686788 395649 100 18334576866847924627 4073 2 18186525431761721986 4098825 35 18410291385373746650 44280117 145 18268992153734763991 44389302 135 10087380876899619324 444735 82 18337110198512677580 44555599 121 18041568030911759524 445580 204 18334012795981697395 44802255 64 17775283872448449351 4516262 110 17968650507464883063 5265222 85 18201996672391768558 5758199 1 17894630340335907234 58083652 198 15864354691764682756 5937810 71 18201726128185857073 59521270 166 18409448086273646966 59567204 34 18411418402251732633 5969126 39 14548740577478233323 6328613 192 18409729547410361536 6691757 9 16298109808287338850 99344 41 18411138022423123646 > 602.3 30.53 3.02 0.92 50.23 0.99 0.09 10.43 -2.42 -7.91 0.21 -0.59 0.09 -0.35 > 1246.67 > 345.1 > 2 5 10 $$$$