45284400 -OEChem-04192400273D 52 55 0 0 0 0 0 0 0999 V2000 0.9317 1.8643 2.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.4644 -1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -3.0698 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.5745 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 -1.6511 0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.3198 0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 2.9388 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.3475 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.4530 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -1.1214 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -1.1119 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 0.9017 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 -0.1437 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -0.9798 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 -1.2779 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 1.6583 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 2.6411 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.3448 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 0.9470 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 -2.6158 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -1.9072 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -2.5015 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 3.4191 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 3.8956 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 4.2127 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -3.1436 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 -3.4393 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -3.1136 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 0.9517 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 0.6937 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -1.1960 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.0199 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 -1.7287 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.2491 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.9087 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -0.3787 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.1676 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 1.8183 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 -0.4359 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 0.2301 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 2.9788 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 2.3401 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -1.7131 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0461 -2.7291 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 3.4264 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 4.2715 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 4.9376 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -3.8847 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 -4.4054 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 -3.7396 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -2.2772 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 -3.7179 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 45284400 > 1 > 1 14 9 186 94 86 162 147 118 11 156 168 165 120 195 153 172 194 170 105 181 117 92 138 177 155 50 187 159 178 29 7 17 125 75 124 81 83 197 62 57 161 122 143 32 188 67 39 164 192 25 146 4 68 167 189 190 6 30 107 28 55 196 182 154 61 173 166 113 135 82 176 133 95 84 126 132 200 89 158 110 198 40 41 93 21 88 183 26 201 171 104 119 121 130 37 73 112 175 42 179 10 27 3 141 115 58 174 72 185 103 64 137 51 128 22 131 43 114 60 54 85 53 108 66 56 36 79 69 102 59 23 97 98 16 152 90 15 20 193 45 34 48 149 33 101 180 140 99 136 91 47 77 31 134 24 5 199 191 163 129 148 160 78 109 2 87 150 38 100 184 71 139 157 106 46 123 80 13 76 49 116 111 151 63 70 96 35 52 12 65 145 74 8 19 144 142 169 18 127 44 > 35 1 -0.57 10 0.3 11 0.3 12 0.3 13 0.14 14 0.12 15 -0.14 16 0.71 17 -0.24 18 0.32 19 0.57 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.3 25 -0.15 26 -0.15 27 -0.15 28 0.06 3 -0.57 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.48 7 0.05 8 0.3 9 0.3 > 7.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 cation 5 6 12 13 14 15 rings 5 7 17 23 24 25 rings 6 14 15 21 22 26 27 rings 6 4 5 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02B2FC3000000001 > 73.6323 > 40.684 > 10554248 39 18120640582734723279 10622 236 18057028332682532079 10928967 22 18333445439424297739 11069576 57 17907845550999989735 11315621 246 18123203299188303486 11756154 67 18340211799737651191 12107183 9 18341065038483590953 12553582 1 18261385616192107243 12633257 1 17988652878178000139 12788726 201 17753049401891946656 12990986 174 18339074870518114630 13009979 54 18272380784189050497 13533116 47 18122626326193163835 14114206 34 17313663741831138873 14117953 113 18268148661307887871 14844126 61 18046059355131694554 14863182 85 17835793471589702280 15250474 111 17909546504389589519 16110190 28 18272934903721300690 17492 89 18267024045549319643 17818456 19 18200607955684874017 1813 80 18334011709223238793 19319366 153 17404864138620655269 20028762 73 18050848025003846940 20600515 1 18057619680310380453 20775530 9 18343015635654943046 23379529 103 18268435633637164622 23466295 7 18126008161481543582 23559900 14 18340198696166282107 2838139 119 10953748828282429538 3737641 26 18412824707419007528 4280585 95 18334565811965815840 4409770 3 17974282119236958373 44880168 125 17559673928345111206 56633871 153 18342743979522382939 613672 6 18265306504663693518 6823239 73 17487365787077844724 7097593 13 18269836591865866725 7970288 3 18336264561362622594 > 538.69 11.33 5.69 1.56 0.79 2.46 -0.31 -16.49 -1.32 -3.12 2.57 -0.54 0.24 -1.09 > 1161.709 > 295.4 > 2 5 10 $$$$