24794524 -OEChem-04192419123D 53 57 0 0 0 0 0 0 0999 V2000 1.1158 4.5533 1.2063 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 0.0856 1.2481 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 -1.9922 1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 0.0539 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 -1.3104 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 -0.8820 0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -0.9260 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 -3.1639 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 2.2986 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 1.8273 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 1.9058 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 0.3381 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 0.4143 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -1.8271 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -1.5211 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -2.8764 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -1.7985 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -3.0432 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 0.4929 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 -3.7029 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -1.4887 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 0.9641 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 1.3934 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -0.5536 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 2.3355 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 2.7652 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 3.2361 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 0.1920 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -0.4341 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 1.0568 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 0.4309 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 1.1764 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7843 1.8463 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1195 3.3847 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4382 2.4095 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1343 2.0166 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 2.1497 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 2.4944 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5606 -0.2497 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 0.0656 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 0.2098 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -0.1715 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9665 -1.9621 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -3.9720 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -4.7742 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 0.2796 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 1.0457 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 2.7027 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 3.4665 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.0107 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 1.6372 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 0.5227 -3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 1.8496 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 14 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 24794524 > 0.8 > 1 19 182 156 102 111 159 83 126 123 43 173 23 69 7 86 151 54 157 142 74 106 143 92 31 169 78 113 88 121 124 104 76 109 34 129 90 101 56 93 16 25 18 67 62 28 152 176 94 29 188 46 116 166 95 68 84 180 110 167 168 30 50 165 82 171 91 175 183 155 194 108 65 195 118 185 191 162 39 141 55 98 137 135 186 51 4 33 139 73 144 2 12 134 21 15 147 125 8 36 179 120 75 48 119 122 53 172 6 26 42 145 9 35 11 103 5 150 138 57 105 184 71 193 49 112 140 115 160 189 10 132 45 77 107 61 89 149 163 190 60 24 32 130 22 114 3 38 192 79 187 133 99 14 161 128 153 178 81 80 164 85 66 58 70 117 87 17 40 96 72 146 170 64 47 127 59 177 154 27 52 20 158 131 100 44 37 97 13 181 41 63 136 174 148 > 39 1 -0.19 12 0.27 13 0.27 14 0.72 15 0.11 17 -0.24 18 -0.15 19 -0.02 2 -0.19 20 0.16 21 0.57 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.19 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.53 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 6 0.33 7 -0.57 8 -0.62 > 6.2 > 8 1 3 acceptor 1 5 donor 4 5 7 8 14 cation 5 6 15 16 17 18 rings 6 19 22 23 25 26 27 rings 6 24 28 29 30 31 32 rings 6 4 9 10 11 12 13 rings 6 7 8 14 15 16 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017A559C00000001 > 91.8351 > 40.715 > 10165383 225 18335713736855329469 10675989 125 18265901250455140198 11273773 38 18335703789548113317 11578080 2 18192432085704461284 12293681 160 18338252526204339832 12422481 6 17241037721740799830 12788726 201 18270405975522327752 13690498 29 18053675951097810343 13944108 23 17977663109525316773 14114211 80 18341063917396847703 144659 39 16299492891305202117 14790565 3 18337959982743992497 14955137 171 17765761070806900386 15081414 286 18270968938402563339 15210252 30 18334584550876954004 15238133 3 18407757054074078698 15475509 8 17701567067670751049 1601671 61 18411134723276050883 16992727 255 18262251005390751076 17349148 13 10807939275349851587 18608769 82 18334300907595678691 19319366 153 17967246468895602979 20642791 105 17760070831881434770 20642791 239 18266196074454055192 20715895 44 18115020792992359766 20764821 26 18263624286317246325 20771845 165 16899910176638797124 23559900 14 17987520492875802768 3493558 16 17023769899186834565 350125 39 18337676420977626619 46194498 28 17772474744281758399 508706 21 18266452295017647479 5252454 2 18261385642521112679 7808743 9 18187368744426958983 > 613.22 12.43 4.32 1.76 11.01 0.05 -0.58 -5.85 -4.71 1.6 1.2 -1.88 -1.18 0.35 > 1361.407 > 328.9 > 2 5 10 $$$$