25245230 -OEChem-03242319313D 78 81 0 1 0 0 0 0 0999 V2000 -8.1496 -0.6416 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 0.3639 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3938 0.6620 -1.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4719 0.3409 0.3268 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8615 -0.4048 0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7265 1.3268 -0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8166 0.1728 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 0.6803 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -0.0202 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 2.1876 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -0.1363 -0.8562 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0492 2.6131 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 0.1774 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 1.5802 0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0293 -1.0989 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -0.7066 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -0.3331 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 -0.6300 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -1.9267 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 -0.3162 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 -0.0533 0.4021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7347 0.4383 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 2.9031 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 0.1644 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -0.9985 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 -0.6873 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -2.2787 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 0.1961 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 -0.0717 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -3.5027 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 0.2024 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.4183 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 0.9536 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 1.7592 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 0.3670 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -1.1001 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.2606 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 2.7203 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 2.4512 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7128 0.9563 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 3.1304 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 3.3192 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 1.2733 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -0.0668 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 1.6940 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -1.2830 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.7824 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 -1.4038 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -0.3136 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -1.7981 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -0.4402 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6422 -0.3398 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -1.7257 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 -2.4914 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -2.1301 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 -2.3582 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1442 -1.3855 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 0.1809 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9864 1.0263 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 0.7081 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4749 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 2.9881 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 2.9978 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 3.7705 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 1.0625 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.0947 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6108 -0.2579 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5409 -1.6101 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 -2.4674 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 -0.2140 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7141 0.2546 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 1.2214 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 -0.0178 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 -0.6743 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 0.9479 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -3.5764 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -3.5267 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -4.3931 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 30 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 25245230 > 0.8 > 3 75 164 108 40 126 122 111 28 73 52 45 76 125 151 139 22 70 85 137 88 120 154 43 49 118 37 159 107 61 162 99 58 114 17 84 189 147 53 181 113 54 156 168 63 140 44 15 42 196 57 172 169 46 186 79 177 31 109 95 64 33 187 69 161 78 86 203 30 144 207 110 50 129 23 115 105 206 101 55 9 158 51 117 82 11 47 197 12 35 210 29 66 134 100 133 56 20 135 132 72 208 67 102 32 112 60 200 130 146 116 131 138 128 26 71 25 149 24 173 10 155 166 106 205 94 179 97 98 65 14 121 163 90 199 7 123 62 119 19 87 124 96 93 142 5 81 136 202 148 150 188 41 2 180 157 59 104 167 39 36 68 4 211 27 152 91 103 175 89 201 92 190 21 209 74 174 80 145 127 192 153 184 1 48 185 77 198 6 212 34 160 8 13 165 141 83 194 204 178 193 16 170 18 182 183 143 171 38 176 195 191 > 15 1 -0.68 16 0.14 17 -0.29 21 0.28 24 0.14 25 -0.28 26 0.14 27 -0.29 3 0.14 30 0.14 4 0.14 51 0.15 67 0.4 69 0.15 7 -0.28 > 7 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 14 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 13 18 20 21 rings > 30 > 5 > 3 > 1 > 0 > 0 > 1 > 1 > 0181362E00000003 > 88.9249 > 50.956 > 10 15 14979954795875144376 10076449 9 17821733840632937344 10299344 5 17918275351108486662 10319926 262 15267048259776919798 11456790 92 18131083649553911361 11524674 6 18334575767806328283 12107183 9 17775850116214154013 12236239 1 17988923422715831837 12422481 6 17274546412692414734 12516196 113 18413106152536779424 12596602 18 16415473879324521762 13533116 47 18343302587126347912 13631057 29 10881983708770257153 13673619 4 17530683221150514525 13685833 64 18334576845763211784 13690498 29 16370718253740774247 13782708 43 18113616776720834826 13914758 101 18130788928581651529 14251764 18 17203607107620895332 14294032 229 15358523139863222199 14739800 52 16198164309214017904 14767858 380 12901549043842573366 14840074 17 18271803497619198094 14856354 85 18261117395901287927 15021287 119 18343023298251444377 15131766 46 17839454832700192009 15183329 4 18408605864044318802 15328829 1 17704075087874176451 15352257 5 18187086178222755898 15361156 5 17896045501662988351 15461852 350 13182731576541813669 15510800 12 18188207586379985490 15537594 2 18202559571739025462 173720 79 16702306762874571709 1813 80 18271254841675400316 18608769 82 16588310514077329555 20554085 129 14045742603831748735 21150785 3 12973603343862144169 21267235 1 15647058196911031169 21365058 113 17749399156352978972 21792961 116 17022894627822460512 23198884 109 13406793315639585856 23522609 53 17987259844480866576 23559900 14 18261954153787249872 23569943 247 18266733597990737283 3004659 81 17203618111533102412 345986 75 17774716451586644154 34797466 226 16877948265180971260 3633792 109 18130212784678296309 4073 2 17987507294715563058 4340502 62 11600008743064345736 437815 12 18113904861652123041 439807 62 16877939421801071706 46194498 28 17749109998433720828 5104073 3 16916781954621744139 513202 73 18338235955825275829 5265222 85 16081092614233507504 59755656 215 17603865589718882115 7226269 152 15339122329456789803 > 611.52 20.24 2.34 1.68 5.46 0.18 0.14 9.86 -3.52 4.33 0.34 -1.57 -0.11 0.51 > 1267.057 > 348.6 > 2 5 10 $$$$