653662 -OEChem-04252405233D 45 48 0 0 0 0 0 0 0999 V2000 -3.0443 -1.0197 0.1488 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 -1.8479 0.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 2.1063 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -1.4597 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -1.8356 -1.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 -0.5570 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -0.1141 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 1.8885 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 0.8378 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 0.1123 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 0.2116 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 0.0833 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 0.1809 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 0.8764 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 0.5703 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 0.3832 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.5558 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9801 0.4763 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 0.1168 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -0.1429 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3640 0.3015 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 -0.0579 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 0.0344 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2305 0.4866 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3114 -0.4413 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 -1.7456 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 1.8796 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 0.6071 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.9158 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.8107 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 0.7771 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -0.4848 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 1.1089 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 1.2032 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -0.3220 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 1.2507 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 0.9825 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 0.6843 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 0.0425 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9171 0.3734 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8518 -0.2659 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1149 -0.1017 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5603 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3577 -0.1662 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 -2.6435 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 653662 > 0.8 > 1 26 145 105 16 72 156 69 193 126 129 4 125 83 128 155 42 85 23 6 142 54 130 68 137 57 153 44 38 143 164 30 100 183 165 133 12 36 122 127 62 167 73 78 154 48 115 160 56 152 15 89 98 101 50 87 185 121 82 150 37 173 123 24 31 158 17 64 49 132 182 39 43 138 79 104 166 118 65 169 124 60 134 112 32 14 63 109 95 170 59 11 34 13 151 52 141 84 162 120 9 131 58 75 96 147 149 61 21 148 29 67 187 107 102 77 27 86 55 171 19 53 157 92 114 94 111 18 190 74 117 99 178 91 47 146 20 103 41 168 5 172 81 80 35 97 188 186 180 93 71 106 161 139 116 189 28 70 40 181 25 176 192 45 2 33 163 22 191 90 135 108 184 110 46 177 3 51 10 136 119 179 159 175 88 144 140 113 174 66 7 76 8 > 32 1 1.33 12 0.36 13 0.36 14 0.3 15 0.25 16 -0.14 17 0.52 18 -0.15 19 -0.15 2 -0.08 20 0.04 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 3 -0.02 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.85 7 -0.57 8 -0.41 9 0.18 > 6.2 > 7 1 4 acceptor 1 5 acceptor 3 7 8 17 cation 5 2 20 24 25 26 rings 5 3 7 8 14 17 rings 6 16 18 19 21 22 23 rings 6 6 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009F95E00000001 > 35.5504 > 35.54 > 10 15 12535621675089599470 10050765 1 16054885827510336908 10299344 5 18201718448625633895 10319688 140 17750505175357823162 10670039 82 18334852780486019825 10674148 151 16950280715841293736 10930396 42 15410313474595258402 11135609 127 16878236372246544364 11135926 11 16128651921543655765 11315181 36 18343586274179832577 11408170 108 17488753272849467870 11719270 70 17132117935778463838 12236239 1 17989487446648369380 12592606 108 18342736325521234086 13533116 47 17988924427875692746 13685833 64 18333452024162055822 13885169 127 18409448063775300173 13914758 101 17988648462655902569 14068700 675 16988844995058369593 14251764 18 18131913753992088284 14251764 46 18410575080378667627 14856354 85 14129066919900964363 15119646 104 17989209205165296094 15131766 46 17056940082513588176 15183329 4 18335978709702616506 15198563 99 17386562458012268444 15301273 46 17095240315207693796 15419008 47 17603578625631978109 15461852 350 15697998569639677172 15510794 2 17894352202923299586 15728490 51 8718536221339322233 15840311 113 17895196657697085549 15849732 13 17022904557918938527 16120349 18 18272645793052646584 18335252 98 9511463333634354749 19301679 30 17774165566491814422 20105231 36 16732988613072053939 20554085 129 14620509000475183078 21095086 128 18333731334486117323 21150785 3 11458425743404873678 21267235 1 17095528396187205021 21315759 40 18131632300991595029 21521721 280 9511460030635699396 22224240 67 11383829368397289276 23198884 109 18131632309950658313 23559900 14 18335419127457515440 246663 6 17022907843368310256 249057 25 18131083635598857800 249057 3 18335702766939136654 2835820 82 18195247720562371878 2838139 119 18273495685270294369 28498 318 18408322164353565982 3009799 131 14692573212904297435 328311 84 18040157318331675587 335352 9 18411139147577545654 3545911 37 17748825224605504625 4073 2 18042127716605314946 4625314 4 9367344834164977104 5085150 59 16630521856073157399 5381727 24 18411982473740101475 559249 180 18131067168910223735 5719381 82 15625929998704207879 5758199 1 11458424630660678077 59682541 35 11167931481201059127 59755656 215 17676483921764942346 59755656 520 18186515540863430587 6394761 36 18408042900847136926 > 510.22 26.62 1.47 1.18 7.02 0.17 -0.06 4.3 0.96 2.21 0 -1.88 0.09 -0.31 > 1070.542 > 288.9 > 2 5 10 $$$$