7179997 -OEChem-04242420063D 45 47 0 0 0 0 0 0 0999 V2000 5.8763 -1.6590 2.1542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 1.2537 0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -0.9906 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 1.2013 -1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 0.7378 0.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 0.3235 0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 0.0199 1.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -0.1043 1.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -0.0344 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 1.8292 -1.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 1.0441 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 1.0993 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 0.5511 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -0.0048 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 -0.3859 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 0.6220 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3604 0.0890 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -1.5803 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -0.1715 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 -0.6307 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 -2.2998 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 -1.8251 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 -0.8919 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 0.4382 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 -1.0064 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 0.3237 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 -0.3985 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 2.4503 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 1.1083 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 2.0254 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 1.1823 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -2.0166 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 -0.4927 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 2.0909 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 2.1440 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -0.2676 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 -3.2300 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1075 -2.3854 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 1.0225 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 -1.5653 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4544 0.7982 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -0.4870 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7610 3.2940 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 2.5952 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4702 2.4220 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 7179997 > 1 > 1 211 151 95 20 121 169 104 81 130 109 17 174 58 158 166 219 97 108 111 29 182 198 175 49 165 83 19 201 189 199 139 106 43 55 101 212 177 79 27 53 134 145 155 24 128 47 3 144 167 113 92 163 157 120 125 186 13 70 91 164 168 89 207 110 140 154 129 209 18 210 38 150 123 138 208 190 119 137 57 136 73 40 78 98 59 67 114 64 14 220 72 141 216 34 66 84 143 149 156 206 195 184 21 99 202 102 188 183 161 105 103 214 88 9 179 116 112 191 160 51 61 32 94 85 204 12 215 197 39 117 62 11 126 118 10 127 30 26 181 171 5 133 48 28 82 80 205 16 15 159 172 147 185 65 217 192 187 93 74 7 68 52 45 96 8 142 107 37 60 196 86 122 146 100 194 153 33 152 135 162 200 76 124 218 41 87 69 31 131 23 148 6 193 22 50 36 180 42 170 56 71 132 90 35 25 115 77 203 178 44 46 173 2 54 75 213 4 63 176 > 40 1 -0.18 10 -0.88 11 0.32 12 -0.07 13 0.14 14 0.57 15 0.12 16 0.72 17 0.08 18 -0.15 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.57 31 0.37 32 0.15 33 0.37 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.31 6 -0.55 7 -0.42 8 -0.23 9 -0.55 > 8 > 10 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 9 donor 5 5 7 8 12 13 rings 6 15 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 006D8EDD00000001 > 83.6817 > 50.747 > 10 15 15195563524614020522 10299344 5 18334295366059069206 10369192 42 13118277092704351371 106641 1 13758352280449356262 10670039 82 15936681601985524949 10835480 77 16805898398164079916 11524674 6 16271926034695064983 11719270 70 17418379095052318990 11991303 11 15791739641105648635 12082328 90 17676492739902279441 12236239 1 18335420171039473241 13533116 47 17749105566111724090 13540713 4 13469035513679485336 13540713 5 17025417912582872768 13885169 127 18131071515511760745 14068700 675 18341896303038478241 14251752 14 18341892987560335885 14251764 18 18334014986267227542 14294032 229 18196944266286521617 14933364 13 12468354656685854655 15119646 104 18260828159750108586 15183329 4 17894345592272428307 15301273 46 16702020859854832514 15419008 47 16773793667285749768 15419008 91 17631715111054284976 1577012 14 18186520986085026169 20157964 124 16805324384443313306 2026 5 17489872644031532951 21150785 3 18260831514541085564 21792934 111 15482673463666946227 221357 26 16950278512390962036 22224240 67 12679461980314886380 22956985 138 17839750262568876310 23081809 10 18187081745620918401 23522609 53 18189640296310578581 23559900 14 17988356091342218953 23576562 1 15937260061403890527 3004659 81 18342739645651889720 3009799 131 15864073182924156964 3178227 256 14836125481096881518 3383291 50 17275105067568575959 397830 11 16987984120133928826 4107672 100 18412262801485978733 5219985 9 18334293167242048812 559249 180 18272932735269069135 5758199 1 10375874077849797932 5937810 71 15502640574265502735 59682541 35 16128370485421908674 59682541 52 17022897948428519442 9689198 14 13623529065013377670 > 530.6 27.08 1.82 1.5 2.41 0.06 -0.24 8.48 5.8 -3.36 0.25 2.22 0.24 -3.1 > 1134.411 > 293.2 > 2 5 10 $$$$