53495082 -OEChem-04232403443D 40 42 0 0 0 0 0 0 0999 V2000 -3.0983 1.9419 1.7274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -2.3295 -1.1615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 3.5783 0.7212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -0.1146 -1.3579 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -0.3794 -2.5722 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -2.4378 1.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -0.5478 1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -1.5983 -0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -1.6378 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5148 0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -2.2811 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 -1.7554 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.9479 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.3969 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -0.7647 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -0.9010 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -0.8937 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -0.1111 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 0.3413 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 1.2077 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 -0.6985 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.2308 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 1.9392 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1455 0.0331 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 1.3519 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 1.4001 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 2.6299 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 2.6267 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.5661 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -3.1940 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -1.5649 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.6404 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -1.4604 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -2.3553 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 -0.7311 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8866 -0.4086 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1850 1.9068 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0061 1.3557 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 3.5605 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 3.5509 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 19 1 0 0 0 0 10 27 2 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 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 53495082 > 1 > 1 104 46 92 54 87 164 141 124 111 127 160 78 81 139 162 41 152 131 72 100 69 140 166 134 126 169 25 84 40 132 43 156 119 88 165 10 148 35 37 101 130 107 94 89 51 151 138 144 75 6 82 58 96 44 113 168 159 31 59 171 116 70 117 158 66 91 33 23 135 90 5 122 12 143 7 83 128 49 76 125 17 29 50 170 56 129 18 120 9 163 57 108 80 146 95 123 115 102 64 53 34 21 27 71 142 52 150 103 65 137 99 67 85 105 93 153 86 149 2 133 114 157 16 11 97 47 118 147 38 26 110 68 73 42 121 112 145 77 28 8 136 20 15 161 167 24 3 79 106 45 61 14 155 154 62 60 4 36 39 19 98 48 22 63 109 13 74 55 30 32 > 36 1 -0.18 10 -0.62 11 0.36 12 0.62 13 0.12 14 0.57 15 0.58 16 0.44 17 -0.18 18 0.03 19 0.17 2 -0.18 20 0.18 21 0.18 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.18 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 5 -0.38 6 -0.57 7 -0.57 8 -0.42 9 -0.73 > 6.4 > 8 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 4 8 12 13 15 rings 6 10 19 22 26 27 28 rings 6 18 20 21 23 24 25 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0330452A00000001 > 62.8474 > 40.598 > 10319926 262 12757154576125002127 10591671 39 17561081427771243431 10670039 82 17131561557093415080 10674148 151 18262247707673467340 10693767 8 11599717346797519276 10906281 52 18040726861128994214 11112241 14 16950281810588138009 11991303 11 16845287306057570551 12422481 6 16877660167032419934 12596602 18 17967814950856176067 1361 4 9583219661470753064 13782708 43 11312055456632361175 14202776 33 18130778014795245295 14251751 18 10665227068405933700 14251764 30 8718823176324654319 14840074 17 17240202162023995652 15163728 17 17774738471277451554 15183329 4 12391510893164977396 15475509 35 11458435651926308316 15575132 122 18130790070362554609 15840311 113 18187929417978764949 15961568 22 18272091569428376117 17980427 23 18259988180253325879 19784866 140 12607404377592162367 19958102 18 14620792699838627860 20058555 10 18335981987132552045 20511986 3 18115015326147812271 20567600 234 18187363233508781047 21033648 29 16081079339128230431 21344244 181 12607397823340291845 21521239 73 13183017415136179924 21641784 216 15913333455152572667 22122407 14 18410860983841629688 23536364 44 13829858967437857003 23559900 14 17129011669638932999 23569914 152 10877213834012790985 23569943 247 11239731768212602405 249057 25 18201435818645898434 255183 451 16694679670115583135 2748736 6 18261105296767431264 2838139 119 18201714059290552104 328310 630 18334012791987410389 33382 64 8358258155264710422 34797466 226 17917716781837175639 394071 54 17095245839226603484 3986486 107 18267888172121868740 4058900 60 18409452457537770850 4169191 19 17531530991833595436 44555599 121 18338234860349990208 5104073 3 17603584153734474562 54583773 228 18409442593469365717 59682541 52 16486979453757574236 6328613 192 18333733528628810508 7970288 3 9366470718485078849 > 562.85 18.81 3.22 1.73 8.63 1.83 -0.47 13.52 -2.66 -1.35 0.57 0.82 -0.2 -2.37 > 1158.732 > 327.4 > 2 5 10 $$$$