56849549 -OEChem-05102421043D 54 57 0 1 0 0 0 0 0999 V2000 2.2647 -2.7569 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 1.7990 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -0.7490 0.4480 N 0 0 1 0 0 0 0 0 0 0 0 0 2.4417 -0.4321 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 3.0470 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 0.8673 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 0.4249 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2130 -0.6151 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 1.8254 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 1.3465 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 1.2981 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -1.9949 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -2.2001 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 2.2585 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 1.1231 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 3.0440 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 1.9084 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -2.3413 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -2.2466 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 2.8689 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 -2.5289 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -2.4342 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -2.5754 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -1.6286 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 -1.7821 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -0.6342 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.6613 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 0.6149 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 1.8321 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 0.1387 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 -1.2067 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -0.8175 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 2.8280 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 1.4939 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 1.9155 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 2.3323 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 1.4275 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 0.6664 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -2.0696 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -2.8407 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 2.4027 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 0.4168 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 3.7922 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 1.7777 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -2.3048 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -2.1489 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 3.4815 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.6381 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -2.4718 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -2.7639 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -0.7363 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 1.5774 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 3.1594 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 3.9130 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 29 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 24 2 0 0 0 0 4 27 1 0 0 0 0 5 29 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 M END > 56849549 > 0.8 > 1 128 148 50 9 119 46 91 45 76 84 108 164 41 66 161 10 150 81 190 140 155 187 112 43 19 120 72 37 75 17 105 93 189 139 92 31 3 74 58 59 5 182 80 28 135 113 136 110 129 15 70 12 49 121 154 44 177 188 178 32 117 4 180 172 133 30 26 98 6 14 171 122 116 60 11 127 134 16 191 147 173 107 144 183 83 163 111 47 151 61 102 104 132 97 106 53 68 166 159 184 165 89 18 170 54 185 52 124 94 162 39 176 169 40 7 137 131 167 88 192 56 55 118 156 24 123 86 2 33 25 149 141 57 22 90 79 152 23 96 27 158 65 125 34 67 114 142 157 181 63 99 87 126 168 115 20 48 103 82 13 69 36 146 160 145 143 138 179 174 73 8 95 42 186 71 64 109 21 38 153 78 29 130 85 35 62 175 51 100 77 101 > 40 1 -0.17 11 -0.11 12 0.41 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.39 25 -0.15 26 -0.15 27 0.16 28 0.09 29 0.54 3 -0.69 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.8 50 0.15 51 0.15 52 0.15 53 0.37 54 0.37 7 0.32 8 0.21 > 6.8 > 8 1 2 acceptor 1 3 cation 1 5 donor 3 6 9 10 hydrophobe 4 3 6 7 8 rings 6 11 14 15 16 17 20 rings 6 13 18 19 21 22 23 rings 6 4 24 25 26 27 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0363748D00000001 > 100.1773 > 40.597 > 10006869 2 18263631879745591951 10675989 125 17324912669956435613 10864689 126 18343866628371324960 11014199 57 17404577170455138990 11112241 14 16914510410743354977 11135609 187 18412257325070679017 11513181 2 18131356318967184326 11578080 2 17130402779444108314 12107698 1 18125438609931838766 12838862 33 18339342141536934373 13402501 40 18410856576993888088 1361 2 18408324380225004976 13617811 41 18337939148169350153 14114211 80 18131360708470985543 14394314 77 18411423920784080697 14765038 42 18272106988466230425 14787075 74 18411695461690553783 14790565 3 17980205189035404361 14840074 17 18334021587595486693 14932702 115 17910408499946799808 15484559 13 15744149054541038869 15840311 113 17554066346835942537 16067689 134 17912381830934379913 17492 54 18339343228764664127 20101258 96 17690847078440732554 20642791 178 18115601481519721437 21033648 29 16877937196892487527 21315764 268 18261950726762206054 21585483 110 18410847755542947709 21623110 236 18341619178952581905 23227448 37 18410573998295374759 23559900 14 18413103992068275800 2838139 119 18410569548561446231 338550 245 18190463942578867940 350125 39 18410575064069346950 3680242 22 18336263440575754906 392239 28 18336830771364253579 469060 322 17167855409044034166 5171179 24 17412174735631220752 6036956 94 18335990830338709757 7288768 16 17895472639310397578 > 570.12 12.95 4.2 1.1 7.46 0.12 0 6.75 -0.26 1.4 -0.3 -0.87 -0.04 0 > 1240.594 > 311.5 > 2 5 10 $$$$