19010798 -OEChem-04252407273D 73 76 0 1 0 0 0 0 0999 V2000 2.5297 -1.2192 -1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5288 1.2840 -1.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5708 2.4245 -2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -0.1635 1.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -0.7016 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 -1.4274 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8121 -0.6733 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -0.1450 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5085 -0.8688 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -2.7946 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -1.0238 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.2636 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1672 3.0184 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5686 2.6971 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -0.8137 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1167 0.3686 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 1.8700 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -3.1401 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 0.3030 2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 0.5843 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -0.0676 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 0.3790 2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 1.6588 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 1.0069 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.0865 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 -1.9850 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.2212 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6040 0.2160 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 1.7035 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 2.1345 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.1213 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 0.0847 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 0.7957 3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 0.8298 3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -4.5104 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 1.4252 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -1.4529 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 -1.1092 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 -1.7355 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -2.8416 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -3.5702 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -1.4645 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 3.8506 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 3.4034 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1432 3.6314 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.2533 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 0.5711 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -3.1276 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -2.3969 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.2645 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 0.4324 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -0.7225 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 0.4135 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 2.3257 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 1.1631 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -2.8021 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 1.1410 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7520 -0.6511 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1596 0.0564 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3429 1.5977 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8547 0.7051 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 2.0521 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 1.1339 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9036 2.7973 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4884 2.0529 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -3.0444 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 0.8944 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 1.1718 4.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 1.2326 4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 -4.5459 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -5.2920 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -4.7399 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9186 2.0692 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 36 1 0 0 0 0 2 73 1 0 0 0 0 3 36 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 18 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 45 1 0 0 0 0 15 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 35 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 33 2 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 34 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 57 1 0 0 0 0 28 36 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 19010798 > 1.2 > 5 107 161 96 4 26 150 39 171 82 166 123 16 110 145 75 170 157 50 160 134 66 105 61 118 153 138 139 1 175 27 47 144 8 52 87 32 79 152 165 146 59 97 149 129 94 80 23 158 102 159 98 125 35 108 3 46 133 163 83 58 73 130 74 28 174 62 169 71 77 140 91 126 55 90 33 67 81 154 37 135 114 25 89 42 137 167 38 148 143 131 60 95 121 19 132 68 142 111 84 124 104 106 34 128 127 65 112 86 115 20 13 141 15 151 9 122 11 172 156 93 101 164 136 168 10 45 173 29 69 24 120 85 56 57 147 14 162 99 7 36 6 51 109 119 18 78 70 116 103 31 155 22 100 41 63 72 12 21 40 117 54 76 88 49 113 64 30 48 92 2 43 44 53 17 > 43 1 -0.36 11 -0.15 12 -0.14 13 0.14 15 0.05 17 -0.14 19 -0.18 2 -0.65 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.06 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 36 0.66 4 0.33 42 0.15 5 -0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.42 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.05 73 0.5 8 -0.2 9 0.18 > 12 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 cation 3 14 29 30 hydrophobe 3 2 3 36 anion 5 4 5 7 8 11 rings 6 12 17 20 21 23 24 rings 6 15 25 26 27 31 32 rings 6 4 8 19 22 33 34 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 012214EE00000005 > 87.2611 > 55.98 > 10319688 67 16298385735121149525 10429389 143 18408320004196383045 10533779 1 18057596780463481280 11135609 187 18410291428434579303 11387372 6 10303802186889640909 11443803 9 17022896862434894123 11456790 92 15430037656477103037 11796584 16 15285656403150028466 11991303 11 13973964315817978237 12838862 33 18130780205445317680 13540713 4 17822842067124027766 14118638 360 17632304466508098912 14394314 77 17702685305293486400 1454969 45 16271928212549217637 15131766 46 18267294516529440948 15183329 4 14404641912974819122 15289351 153 17846786213762579010 1577012 14 17632026268660065611 16991971 28 15625931085267837213 16992752 21 16128658553431894721 21033648 29 17676204671418066215 21362857 166 16343424998936364390 21792934 111 17967808324001102558 249057 25 17845658031973406555 3633792 109 18268709403949312183 4516262 110 18342175605446623596 504579 68 17489587874429056269 5385378 56 18410858777214817626 54039377 194 8358268042305832144 57035037 87 18408881837585044589 58083652 198 18411422765215520371 6523845 18 13183024020843724124 6636735 143 17459196342313956449 6673363 416 16415206727494181112 > 718.27 31.6 3.33 2.53 18.29 2.48 2.17 -24.36 -12.48 -9.58 0.16 6.2 -1.58 0.75 > 1532.511 > 399.1 > 2 5 10 $$$$