10919227 -OEChem-04252403183D 77 80 0 1 0 0 0 0 0999 V2000 3.3048 -1.7967 -2.4371 P 0 0 2 0 0 0 0 0 0 0 0 0 2.3532 -3.6936 -0.3991 P 0 0 1 0 0 0 0 0 0 0 0 0 2.4311 2.3498 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 3.8707 1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 3.8505 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -0.1877 -2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -1.6361 1.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.4479 4.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -3.3908 1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -2.2330 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 -2.3012 -2.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -4.2920 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -2.3049 -3.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -4.5627 -1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 2.8596 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -0.9747 3.8595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 3.2029 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 0.5121 -1.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 0.9712 -0.6204 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 -0.3713 -1.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.8177 0.6924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9821 2.5911 0.1653 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8240 3.1439 -0.5872 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7210 1.8864 -1.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6304 -1.8544 2.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6445 -0.9459 2.1975 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2970 0.0811 3.2596 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6411 0.3149 3.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 0.3709 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -2.5817 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.6656 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 3.7509 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 1.8998 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 0.8253 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -0.4523 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.0973 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1638 0.3714 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2047 -0.7443 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5986 -0.2539 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6742 -1.3379 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0470 -0.8753 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.8998 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 2.0398 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 4.2003 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 2.1662 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -2.6064 3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -0.4504 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 0.9874 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 1.0623 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 0.6424 4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -0.0119 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 0.0780 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 -0.8183 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -1.8684 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.2323 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 3.9798 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 3.6690 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 4.7796 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -2.3344 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 0.2401 4.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 1.8869 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 -0.9439 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 -0.4461 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -1.4251 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 0.7585 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 1.2105 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9216 -1.5947 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2214 -1.1010 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -2.0515 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8836 0.5925 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5651 0.1227 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -4.6639 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3735 -2.2025 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7466 -1.6852 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7739 -1.6881 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3983 -0.0324 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0195 -0.5600 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 57 1 0 0 0 0 6 29 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 27 1 0 0 0 0 8 60 1 0 0 0 0 9 30 1 0 0 0 0 11 69 1 0 0 0 0 12 72 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 53 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 2 0 0 0 0 18 35 1 0 0 0 0 19 34 1 0 0 0 0 19 36 1 0 0 0 0 19 61 1 0 0 0 0 20 34 1 0 0 0 0 20 35 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 10919227 > 1.6 > 1 119 174 178 34 20 118 62 84 164 65 9 90 85 182 2 185 94 180 179 18 91 111 132 124 120 7 127 66 106 75 78 138 59 89 147 131 101 27 122 50 12 58 4 137 134 100 142 56 153 38 177 72 95 151 183 23 53 60 129 57 37 156 175 76 97 13 68 86 98 11 25 140 160 145 92 105 79 150 114 116 61 144 49 73 130 113 16 166 184 64 40 135 87 88 67 123 168 96 47 77 54 148 6 102 103 107 42 141 24 5 63 176 110 22 82 14 163 74 109 152 45 125 162 52 115 133 121 69 26 80 169 51 108 10 32 99 158 126 139 117 167 170 83 154 104 155 70 173 172 36 143 48 146 41 128 93 33 46 181 43 44 8 112 35 171 81 165 159 71 21 161 30 31 3 55 28 149 39 29 17 136 157 15 19 > 46 1 1.51 10 -0.54 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.87 2 1.51 20 -0.62 21 0.28 22 0.28 23 0.54 24 0.28 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 36 0.37 4 -0.68 5 -0.68 53 0.36 56 0.4 57 0.4 58 0.15 59 0.4 6 -0.55 60 0.4 61 0.4 64 0.15 69 0.5 7 -0.68 72 0.5 8 -0.68 9 -0.55 > 17 > 26 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 19 cation 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 41 hydrophobe 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 15 18 31 cation 3 18 20 35 cation 4 37 38 39 40 hydrophobe 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 20 31 33 34 35 rings > 41 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 00A69D3B00000001 > 37.6792 > 132.609 > 10079526 769 17896318009454568953 12156800 1 14547915888460701280 13617811 41 16226047808646504821 13751561 76 18187646925417007187 14190465 44 10735866289204533805 17909252 39 18336555914774020287 20578428 11 18260268590188637277 20771845 140 18340751741360954937 20771845 171 15357694189331108145 21792938 131 18408323267922719190 35225 105 17170951750368827988 4093350 32 18411978096756619619 513532 50 18336261323320414417 57527295 17 18046363941475221996 57527452 28 16370989829261739208 70251023 43 18338520724925598013 > 751.14 16.73 5.36 3.62 77.91 0.48 3.86 5.98 -5.1 -9.1 -0.84 -5.13 2.51 1.14 > 1533.565 > 437.1 > 2 5 10 $$$$