9548718 -OEChem-12272222023D 91 94 0 1 0 0 0 0 0999 V2000 -2.0640 -6.0436 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 -0.7347 -1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 1.2786 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 0.8984 3.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 1.0295 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 2.9726 2.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -4.8651 0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 0.3979 -0.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -0.8742 -1.5214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 2.0176 -1.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -2.6645 0.9975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2442 -3.5092 0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1330 1.7676 0.6729 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6488 1.5172 0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1153 -3.6271 1.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8991 1.1354 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4622 -3.3114 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 2.7187 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -2.1485 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -5.0023 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9175 0.1326 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 2.1435 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.1268 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 1.0874 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 2.6018 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -3.4999 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 0.0192 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.0314 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 2.0347 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 2.9987 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 1.4488 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -0.6737 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 2.6398 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.1986 2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2889 3.1666 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 -0.1022 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 2.8694 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -3.1430 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 3.6740 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 0.3884 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 1.7206 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4587 0.9313 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 1.9658 2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -1.7953 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.3665 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3347 2.8344 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 1.1976 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -3.4872 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7848 0.5898 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -4.2029 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -3.1993 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 2.8752 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 3.6288 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -2.9765 3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.6132 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -5.6536 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 -0.1417 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 2.6584 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7714 1.6112 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 0.0082 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 1.5065 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 1.2436 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -3.7489 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -4.1871 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -2.4856 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 2.0434 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 1.5793 -3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -0.6523 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 1.6298 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -0.4038 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.7277 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -1.6941 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 3.8562 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6807 3.7718 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1389 2.6800 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -0.8478 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 0.7282 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 3.0558 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 3.7964 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -2.8167 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -3.9694 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -3.5301 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 3.3421 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 3.4642 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 4.7580 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -0.4335 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.1948 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 0.7921 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 1.5858 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9759 1.6181 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 1.0446 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 42 1 0 0 0 0 3 90 1 0 0 0 0 4 43 1 0 0 0 0 4 91 1 0 0 0 0 5 42 2 0 0 0 0 6 43 2 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 56 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 57 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 9 68 1 0 0 0 0 10 25 1 0 0 0 0 10 29 1 0 0 0 0 10 69 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 44 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 25 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 34 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 22 35 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 30 2 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 32 1 0 0 0 0 28 38 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 30 39 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 40 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 41 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 42 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 43 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 M END > 9548718 > 1.4 > 2 122 133 73 1 155 147 6 42 127 146 162 84 72 59 129 119 154 39 135 112 117 64 11 144 132 74 107 30 3 108 115 123 125 160 150 157 44 94 61 38 80 96 97 159 5 71 124 92 151 49 69 79 142 114 76 98 31 43 91 139 46 111 20 161 131 152 4 140 63 137 136 149 120 101 34 83 78 106 95 143 68 99 22 87 9 24 121 93 37 52 10 126 67 66 158 14 138 90 51 113 145 86 88 50 54 82 134 60 156 100 17 85 141 13 116 148 47 118 55 19 7 15 8 75 128 23 81 110 102 65 153 105 70 104 62 57 103 109 77 130 16 28 45 89 35 33 29 26 58 21 48 12 32 18 27 56 53 25 41 40 36 > 41 1 -0.57 10 0.03 12 0.3 14 0.3 15 0.06 16 0.06 17 0.18 18 0.18 2 -0.57 20 0.57 21 0.57 23 -0.33 25 -0.33 27 -0.33 28 -0.18 29 -0.33 3 -0.65 30 -0.18 31 0.36 32 -0.18 33 -0.18 36 0.18 37 0.18 38 0.18 39 0.18 4 -0.65 40 0.06 41 0.06 42 0.66 43 0.66 5 -0.57 56 0.37 57 0.37 6 -0.57 68 0.27 69 0.27 7 -0.73 8 -0.73 9 0.03 90 0.5 91 0.5 > 15.6 > 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 3 5 42 anion 3 4 6 43 anion 5 10 25 29 30 33 rings 5 7 11 12 15 20 rings 5 8 13 14 16 21 rings 5 9 23 27 28 32 rings > 43 > 6 > 0 > 0 > 0 > 0 > 1 > 9 > 0091B3AE00000002 > 56.9442 > 101.616 > 10032420 55 18196382415796573300 11170278 141 17902810873976278722 11285246 1 17406299649946052718 12156800 1 18261949777732254274 12597179 24 18343014536396575040 14040221 137 16552538092378437816 14040222 383 18408886257211341145 15351339 4 18409442558381704679 15975801 100 17676757739094351207 20587220 17 17404627322973177193 20764821 26 18120395373728272431 22223350 30 18408042926633499283 45266715 3 18340194216526156589 508706 21 18194683889522683831 6609424 69 17766018459327492318 86090 222 18343297050644634017 > 829.78 13.82 6.81 2.68 4.18 9.79 1.22 -12.32 -5.28 2.76 3.25 -2.02 -0.56 2.98 > 1740.124 > 474.7 > 2 5 10 $$$$