42213477 -OEChem-04192400463D 67 69 0 0 0 0 0 0 0999 V2000 -3.5039 2.0155 -1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 2.7198 0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5103 -0.3780 -1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 0.9629 1.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 0.5525 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 0.3714 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 0.4042 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -0.5254 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 1.2241 2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.2557 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 1.8971 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 -0.4058 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 1.7416 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 -1.4749 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 1.1700 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 3.2311 -1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 -1.2376 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -2.7021 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 0.0249 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 1.7856 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5879 -2.2275 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 -3.6920 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 3.2091 -3.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -0.5046 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.2561 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 0.1109 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5931 -3.4545 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -0.4316 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -0.8875 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 -1.4449 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2558 -2.3260 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -2.2400 -2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 0.6436 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -0.6821 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -0.6466 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 0.6633 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.5205 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -0.4834 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 2.2894 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 0.9670 3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 1.0256 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 2.3197 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 0.5675 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -0.5052 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 1.7283 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 2.8027 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 3.3168 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 4.0836 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 -0.2864 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.9002 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -0.4637 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 2.6781 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2918 -2.0429 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -4.6478 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 3.1045 -3.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 2.3508 -3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 4.1258 -3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -1.3978 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 1.7473 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3011 -4.2254 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 -3.1658 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4685 -1.7467 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2161 -2.7269 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9735 -1.6014 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 -3.0774 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3331 -2.6381 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3478 -0.7664 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 30 1 0 0 0 0 3 67 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 52 1 0 0 0 0 21 27 2 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 3 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 42213477 > 1 > 1 125 167 186 163 75 133 45 187 70 107 158 171 147 172 155 79 146 55 74 26 160 115 35 31 86 103 141 73 82 48 194 165 62 98 182 148 185 46 65 66 43 87 156 151 72 142 23 122 168 108 152 30 166 130 91 27 36 76 139 90 78 191 144 10 162 85 180 38 49 77 129 193 102 134 32 92 4 117 51 28 19 161 137 153 178 109 192 67 41 100 93 80 68 145 94 176 96 13 105 154 169 196 61 112 177 150 59 159 123 71 121 47 135 50 69 143 22 132 40 8 114 12 29 170 190 18 63 81 106 101 157 195 42 58 188 15 173 89 113 37 57 88 11 116 7 34 136 110 126 16 3 44 179 84 140 183 131 21 54 2 111 128 53 124 181 184 56 20 127 104 189 14 60 138 33 6 149 164 25 99 118 83 17 174 95 39 24 175 119 52 64 120 5 9 97 > 36 1 -0.43 10 0.27 11 0.66 12 0.14 13 0.41 14 -0.14 15 -0.14 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.07 27 -0.15 28 -0.07 29 -0.2 3 -0.68 30 0.48 4 -0.81 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 60 0.15 67 0.4 9 0.27 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 3 30 31 32 hydrophobe 6 14 17 18 21 22 27 rings 6 15 19 20 24 25 26 rings 6 4 5 6 7 9 10 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0284206500000001 > 68.2371 > 40.596 > 10190206 1 17240484714873876747 10740516 88 18269567194143059723 10952577 141 17315350333241167885 11411753 29 18273209820109345464 11411753 3 18270944817492547136 11607047 191 17415582926231919241 117089 54 18202013109601083334 12342043 65 18200590418832069257 13383668 90 18114465573901307399 13540713 5 16735483341211833593 13668630 136 18342739624356382154 13673619 4 18270396213388432905 13690498 29 18408881849815396085 13782708 43 18200307848960178203 14347332 77 18187912998493119057 14359421 15 18335417963406185098 14931854 50 15791449331786819300 15064981 194 15936993910289814241 15198563 99 17895179018809661789 15350500 55 7853581192686739802 15510800 12 18060144236755047854 16992610 120 18189612757977016693 16993089 31 18059860558180351414 16994733 274 8286201621967608406 1768 4 11891327630947600215 18643901 69 18410013247876431067 19246450 95 14907914734484809875 2026 5 18272092665225545366 21298829 104 11169910602400756642 21424621 283 9654760511567414239 21792965 326 15068890941778052775 21792965 96 18262808367934896997 23576562 1 14852463188535381263 249057 25 16299486349579990736 25269216 80 18040434391262365171 255183 451 18338516447080687964 312425 54 12319741362705255772 3383291 50 17775567537821914518 3918712 181 12252176398958864998 406291 66 18131635590921102538 44880168 125 17916859244298425703 44880568 143 18260546702444384404 504579 68 17095527309713433670 54039377 194 18060425724832645646 563151 248 14333134126195682117 5718773 13 18202286918028905066 57527295 17 17749101150295150048 636775 72 8430322333546246527 636775 8 18130516279831325566 6691757 9 13110959808467057461 999808 66 17632580435716764698 > 635.96 28.7 3.9 2.11 46.22 0.72 0.76 32.03 14.59 -8.33 1.78 -0.03 -1.3 4.07 > 1332.19 > 359 > 2 5 10 $$$$