44382107 -OEChem-04262417303D 57 60 0 0 0 0 0 0 0999 V2000 -4.7724 2.9708 -1.3493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.2102 -1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 2.0548 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 -1.1112 2.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -0.5126 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 0.4568 1.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 0.5867 -0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -2.7121 -1.6151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -1.6810 -1.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 0.7813 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -1.4366 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 1.3810 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -0.8373 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 -1.0843 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 1.0287 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -0.2539 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 0.8802 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.4532 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -0.3978 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -1.5499 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.8119 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -0.5335 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 0.7035 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -2.7145 -1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 2.9403 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 -0.2603 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 1.7565 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 -0.1711 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 1.8458 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7256 0.8820 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -2.1607 2.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 0.6785 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.4957 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -2.3765 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -1.6816 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 1.6278 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 2.3199 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9596 -1.5390 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0409 -0.7334 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -2.0256 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -1.3012 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1395 0.3554 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 1.9720 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1926 1.2203 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -2.3333 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.7097 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 1.4355 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -3.6537 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 3.8269 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 3.2508 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 2.4633 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -1.0506 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 2.6600 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6761 0.9566 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6855 -2.8198 3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 -1.7769 3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 -2.7685 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 20 1 0 0 0 0 8 24 2 0 0 0 0 9 22 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 46 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 44382107 > 1 > 1 124 153 37 99 104 154 79 78 89 159 27 149 138 17 161 152 133 129 112 103 145 136 143 127 150 125 21 74 62 63 45 22 81 82 92 56 148 84 131 77 118 36 3 135 114 41 96 10 140 75 6 73 126 97 80 85 94 156 66 55 117 122 16 38 71 69 121 68 160 151 113 107 95 132 106 44 13 49 134 48 83 42 101 65 31 110 146 109 137 91 58 67 119 116 60 12 147 32 158 98 19 128 123 15 28 18 11 54 5 120 35 26 155 87 70 102 53 142 7 14 72 23 88 4 39 76 115 57 93 40 90 139 47 59 100 157 105 51 33 52 9 50 64 111 86 24 29 20 144 141 43 8 108 2 34 130 25 30 61 46 > 37 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.27 14 0.55 15 0.27 16 0.08 17 0.08 18 -0.15 2 -0.36 20 0.31 21 -0.15 22 0.41 23 0.1 24 0.47 25 0.28 26 -0.15 27 0.18 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 6 -0.81 7 -0.6 8 -0.62 9 -0.62 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 3 7 9 22 cation 3 8 9 24 cation 6 16 17 18 19 20 21 rings 6 23 26 27 28 29 30 rings 6 5 6 10 11 12 13 rings 6 8 9 19 20 22 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02A5379B00000001 > 126.3427 > 61.076 > 10 15 18412547608565604560 10319926 262 18113628871807221427 10554248 39 15769501941635721902 10693767 8 12180139703819783776 10906281 52 16343713148529485736 12035758 1 18410576162747687820 12107183 9 18341606036569433792 12403259 118 18335712641554403077 12422481 6 18410566297730204300 12760667 363 13262398847489329141 12895837 130 14548743893915581099 13540713 5 18195527232015095390 13583140 156 17748820805326841487 13673619 4 14779265310992420062 13690498 29 10159394511377319145 13782708 43 14490469794511909862 14950920 106 17531534290716377527 15021287 119 18186797015249025285 15519825 34 17677054662900257355 15684973 49 17773592926665426142 16110190 28 18410288138425749108 16994733 274 14692573178302271587 17913733 40 18059307469909976887 17980427 23 17917703643384609044 18603816 31 15791737425313428153 2026 5 13768473229771472544 20567600 247 14923936852157827720 21033648 29 18270971124878644149 21424621 283 15984838003748245403 21637258 2 15647055979579174470 21792938 703 13696734617757720040 22122407 14 15697712718450040426 23559900 14 17754207222877110511 23569914 152 11749977787118290699 23569943 247 13767920196027443368 23576562 1 13828978366520358888 24771293 8 18131344228982229628 255183 313 18343018895941264231 2838139 119 15051726495431156898 397830 11 18334582377332845264 4098825 35 12391245863802509829 4169191 19 17418087741608811064 4173938 188 17846779638157865803 504843 32 16988551433653031911 5104073 3 18269271434183080866 57527293 21 17678481825467931725 58083652 198 17677315234677151172 6009941 240 17604140420175489668 6691757 9 17774999124163255175 7226269 152 17632856408376100369 > 597.32 22.07 2.81 2.31 24.65 0.53 1.1 4.53 20.9 -2.59 -1.01 -1.19 -1.03 1.98 > 1273.481 > 335 > 2 5 10 $$$$