40586385 -OEChem-04262401073D 65 68 0 1 0 0 0 0 0999 V2000 -7.8786 -2.4986 -1.4502 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 3.6125 2.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -3.6487 -1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -3.1850 -0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -0.5150 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 1.1297 0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 3.7279 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -0.2313 1.6011 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -0.1993 0.6248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -1.0563 2.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -1.6151 2.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 2.1473 1.1426 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3704 4.1381 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 3.1737 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.9172 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 4.7340 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 3.2406 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 1.5748 2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -0.1589 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 0.3414 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 3.9093 -3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 2.5673 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.6113 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -1.4180 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 0.1114 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -2.3737 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 -2.1090 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 -0.8742 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 -4.1566 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -1.0826 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 -1.4474 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 -2.3792 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 -0.8703 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -2.7344 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8822 -1.2255 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7406 -2.1575 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 2.6095 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 4.9589 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 3.5980 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 2.3442 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 1.8544 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.6465 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 5.3456 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 5.3939 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 3.3568 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 1.6706 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.5288 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 2.1389 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 4.8119 -3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 4.1960 -3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 3.2640 -4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 3.3384 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 2.0712 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 1.8266 -2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 0.3265 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 1.6220 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -1.6455 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 1.0935 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 -0.6690 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -4.4834 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -5.0222 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 -2.8459 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -0.1483 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0831 -3.4599 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 -0.7781 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 30 2 0 0 0 0 10 11 2 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 27 28 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 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 M END > 40586385 > 1.2 > 85 3 115 192 169 75 158 71 40 190 97 51 196 27 193 180 200 179 182 50 37 167 76 16 42 99 70 178 24 104 21 48 139 90 10 46 165 189 201 160 113 122 150 105 44 131 177 84 65 111 166 157 185 93 124 163 89 35 59 31 144 110 134 107 4 155 199 19 197 175 174 188 86 94 114 154 147 126 82 153 69 54 45 121 149 118 137 103 1 151 15 143 172 80 140 66 138 32 81 162 92 64 194 127 132 74 95 23 49 61 187 173 102 168 120 91 36 106 53 79 28 141 5 198 145 87 123 159 164 67 11 117 63 6 116 148 57 170 100 195 78 72 55 156 83 171 133 186 13 47 34 17 8 128 60 130 77 33 43 30 119 129 96 109 29 108 41 176 18 39 142 191 9 184 136 25 152 20 58 68 183 22 14 26 73 12 101 52 88 2 125 181 146 112 56 38 7 161 98 135 62 > 39 1 -0.19 10 -0.42 11 -0.23 12 0.36 15 0.44 16 0.3 17 0.57 19 -0.14 2 -0.57 20 0.57 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.36 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 45 0.37 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 0.58 9 -0.71 > 12.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 14 21 22 hydrophobe 3 9 11 30 cation 5 3 4 26 27 29 rings 5 8 9 10 11 30 rings 6 19 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 026B4C9100000055 > 84.9443 > 55.977 > 11093857 51 17613450251469199973 11135609 149 18271791437065609325 117089 54 18410572881561212565 11828532 37 17604994913184281299 11991303 11 17683260061729918188 12293681 25 18198602390245642056 12977781 61 18198601273775496672 131258 38 16987710376077219702 13782708 43 18411981351593289431 15183329 4 17240198833124251755 15320294 125 16773794823133138191 15419009 47 18269559343385239777 15629462 23 17986103016324445553 16067689 391 18196077860003399671 16993438 75 18124312696975869142 18365409 1 17972884648416725389 19301676 85 16681764260510629646 19311894 1 18266178327560004265 19315092 285 17489593338176726490 19319366 153 16757751517516620464 21133410 58 18339636854025624311 23559900 14 18117560845784558675 244849 19 18128230373091862976 4015057 19 18339372971239538259 4066623 53 18113611305016798524 437795 70 18259981544618523637 508180 173 17749102314874708965 513532 50 18189886698720493658 70251023 43 18412824715697771001 > 680.23 16.05 6.3 2.36 9.3 5.13 -0.31 -26.79 5.44 -1.57 2.47 1.01 1.42 3.67 > 1451.48 > 379.6 > 2 5 10 $$$$