9801743 -OEChem-03282406523D 41 43 0 0 0 0 0 0 0999 V2000 5.2866 -1.0177 -3.0098 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -2.2121 2.1130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 1.6774 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 2.2788 0.9441 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 -1.8688 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 0.8724 0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -3.4418 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 0.9376 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 0.1788 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 2.3584 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 3.1176 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 1.5259 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 1.0598 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -1.2954 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 2.2363 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 1.7702 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 -2.2415 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 1.6060 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -3.1826 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 0.0624 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -0.5923 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -0.0591 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -0.8572 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -1.3904 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.5228 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 0.2711 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 0.6366 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 3.6075 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.9148 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 1.4364 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 0.6072 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 2.6881 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 1.8595 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.1540 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6488 -1.4324 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -2.1560 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 -3.8920 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 0.9218 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -0.4866 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 0.4300 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -2.1449 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 18 2 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 41 1 0 0 0 0 M END > 9801743 > 0.8 > 1 174 54 131 162 100 112 79 5 52 124 107 189 81 200 55 196 176 175 111 140 199 182 179 7 78 117 152 169 113 198 42 63 123 122 23 153 96 114 183 74 53 161 133 104 27 44 150 167 75 37 28 95 151 157 30 51 197 61 137 83 105 14 69 94 103 163 35 33 188 45 119 91 138 87 19 170 146 187 139 38 173 155 192 11 195 128 77 194 172 109 46 190 50 166 143 25 56 142 101 48 39 85 135 102 62 41 184 70 145 26 181 177 118 57 164 92 90 6 22 180 129 159 178 171 99 126 191 8 108 13 185 149 47 68 16 127 58 156 165 84 88 93 66 86 144 98 132 20 147 136 73 168 71 160 12 97 64 106 10 121 24 158 76 3 59 115 148 60 89 2 82 141 4 116 9 72 110 43 65 32 154 21 40 18 36 80 67 34 31 125 193 29 15 186 120 17 49 130 134 > 37 1 -0.18 10 -0.14 11 0.44 12 -0.15 13 -0.15 14 -0.33 15 -0.15 16 -0.15 17 0.08 18 0.69 19 0.04 2 -0.18 20 0.12 21 -0.15 22 -0.15 23 0.18 24 0.18 25 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.27 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 5 0.03 6 -0.55 7 -0.57 8 -0.14 9 0.32 > 7 > 8 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 5 7 19 cation 5 5 7 14 17 19 rings 6 20 21 22 23 24 25 rings 6 8 10 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0095900F00000001 > 52.4244 > 40.648 > 10042902 136 18411144636097746724 10074138 170 17631185086974347745 10169797 241 18200594808689403090 10556698 54 13191161566641843615 10571361 74 18117544142462462570 10622 236 17460577153051825882 10981352 41 17917711365820371935 11796584 16 18338231566120935204 11809386 21 18335415717111018505 12422481 6 17203618098684754167 12643181 29 18335690608076664657 1361 87 17824550896961565035 13690498 29 17894630336294498453 14211702 104 18412542145462052442 14251751 18 18334570261187956917 14251764 75 8681114888015887339 14420673 8 18410294718727135411 14739800 52 9583244885855588909 14950920 106 14332831734147770063 15163728 17 8790893998994151393 15510800 12 18202565098966277103 15537594 2 18187370887462353881 15575132 122 8646767815928111481 15684393 108 17458918135923811003 15728490 51 18409439298891553746 17138139 8 18040430006005999642 17627616 140 17970338218420972723 1768 210 11098130145670295331 193927 3 18202284697124916764 20775438 99 17241051041151588072 20775530 9 18335693996842920851 21196832 93 18189908680632554854 21315759 148 17703792471095392152 21401589 2 10159705741754964701 21585480 29 17415818435418795190 21585481 104 16153697701202516207 22122407 14 12390930398244148138 23559900 14 18339631356857310233 25122255 55 18342461456377908011 270888 7 9871755701991461169 2838139 119 7925634366886652961 3089732 80 18343024397435849207 312425 54 17631737041161936144 316301 35 18339072808490441321 3383291 50 18059850667714804399 3459 39 8934718851448696702 3862424 121 16952549124452223547 439807 62 18113336423215820187 44062 13 18333724724515702565 4435113 14 17487360161050859118 474113 269 17987514996320321719 484985 159 18411419502053010809 5104073 3 18060139864314999089 56633871 153 17845655983975412151 613672 6 18130497552877337221 7288768 16 11743842482381739869 7918774 8 18201728348630687974 7970288 3 18337105666477499026 8863177 126 18340483464670843345 999808 66 17846789472793645398 > 492.43 17.9 3.81 1.85 8.22 1.16 0.79 17.71 -0.99 -5.64 -0.99 3.79 0.53 -0.45 > 1044.775 > 275.9 > 2 5 10 $$$$