70878788 -OEChem-03292409113D 78 82 0 1 0 0 0 0 0999 V2000 -0.5021 1.4885 2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -1.3749 1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.7720 -1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -5.4683 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 1.1310 1.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 0.5052 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 0.3837 0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 2.7564 -1.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 1.2794 0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7133 1.7853 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 0.4745 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 2.0988 2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 0.9044 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -0.1255 0.8292 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4959 0.9640 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -0.6188 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -1.4910 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 -0.8937 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 2.2610 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 0.1040 -2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -2.5518 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -1.5394 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 0.7980 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 2.6980 -2.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 0.5408 -3.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9202 1.8378 -3.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -0.6379 3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -3.2849 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -2.7988 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 1.3254 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -4.2653 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -3.7792 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -4.5124 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 0.9190 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 2.2381 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 1.4311 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 2.3604 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9231 1.0398 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5638 2.8690 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 -5.6681 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2108 1.5643 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5312 2.4802 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 2.1411 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 2.6589 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 1.0153 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 -0.5749 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 0.5180 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 2.0154 3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.0991 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.1876 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 -1.7955 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -1.4477 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 0.0316 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 -1.5686 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 0.5061 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 2.9406 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 -0.9061 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 -2.5022 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3946 -1.7427 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 3.7072 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -0.1283 -4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 2.1780 -4.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -3.0992 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -2.2361 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 0.3419 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7139 -1.0883 3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 -0.4856 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -4.8327 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 -3.9192 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 0.1819 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 2.6051 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 0.3235 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8401 3.5878 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 -6.4635 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -4.7744 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 -6.0166 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9599 1.2595 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5335 2.8947 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 33 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 55 1 0 0 0 0 8 35 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 20 25 2 0 0 0 0 20 57 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 41 1 0 0 0 0 38 72 1 0 0 0 0 39 42 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 42 2 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > 70878788 > 1.2 > 1 86 183 201 188 66 53 145 67 133 190 94 18 65 12 146 194 208 117 110 84 69 47 179 79 129 149 103 104 162 195 165 174 89 60 113 63 135 17 45 159 92 143 106 178 77 101 138 115 98 134 180 193 55 168 204 153 173 22 206 40 186 137 205 46 171 78 74 185 21 30 189 25 125 200 164 11 156 155 176 199 5 3 167 141 152 119 82 184 160 88 32 34 49 23 35 142 76 62 130 139 15 38 163 120 48 100 192 4 2 29 121 148 211 122 24 132 85 109 9 50 56 170 187 105 197 116 90 31 36 112 157 99 52 14 8 70 72 172 19 27 198 144 71 118 13 210 57 150 7 93 158 161 6 97 166 207 123 196 114 44 177 181 140 33 42 124 81 83 202 20 10 80 28 147 108 26 191 131 87 111 58 107 54 175 96 64 127 209 169 73 37 182 126 136 128 16 151 102 75 203 91 95 39 43 154 61 41 51 68 59 > 54 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.36 15 0.12 16 0.57 17 0.14 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.14 23 0.54 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.16 37 0.31 38 -0.15 39 -0.15 4 -0.36 40 0.28 41 -0.15 42 -0.15 5 -0.66 55 0.37 56 0.15 57 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 77 0.15 78 0.15 8 -0.62 9 0.3 > 14 > 12 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 5 5 9 10 11 12 rings 6 15 19 20 24 25 26 rings 6 21 28 29 31 32 33 rings 6 36 37 38 39 41 42 rings 6 8 30 34 35 36 37 rings > 42 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0439864400000001 > 150.7348 > 60.931 > 10369192 42 18187652388673494797 10930396 42 8141517917318383444 10952577 141 18115040670207300293 11991303 11 18408887352117174551 13540713 4 17773027786062035208 1361 87 17702964637576393606 13690498 29 18125452048936995550 13757389 114 18336551603318036541 14068700 686 10881666976047979953 15082195 135 17605827252207895532 15131766 46 17387430136602130956 15183329 4 16988560187013131857 15264996 19 18338520853964917511 15444296 7 18188761744060403626 21814621 53 15267052662740416299 3610482 184 17968383437080347030 5265222 85 18337120080192351103 563151 40 18409728474439209939 613672 6 17346599699358290104 6523845 18 18341316813640422697 6698420 124 18131349705286922769 6703917 75 18341627997085306425 9658208 31 18342163506017556785 9962374 69 7925039562474958065 > 820.94 24.08 5.84 2.87 0.25 11.27 0.62 -19.37 4.23 -10.67 3.65 6.84 -0.89 -4.37 > 1772.877 > 447.7 > 2 5 10 $$$$