25350873 -OEChem-04242406523D 60 64 0 1 0 0 0 0 0999 V2000 4.7939 -0.6671 1.6600 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -0.6407 1.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -0.2837 2.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 0.8663 -1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 4.5927 1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 1.4990 0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 -2.2095 1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 2.7601 -0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 3.1432 1.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -1.4477 0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 2.2293 -1.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -2.4267 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -2.8728 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -3.1326 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -3.8801 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 1.9710 0.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8494 0.7787 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 0.3099 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -0.3040 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 1.7713 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.5161 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 3.6107 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.8743 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 2.8901 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 0.5273 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -2.2151 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 -0.2909 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 1.6560 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.1165 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 1.3089 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -2.0873 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 1.8734 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -3.4619 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -3.3338 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -4.0088 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -3.0904 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -1.5327 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 -2.1679 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -3.3679 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 -2.3930 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.7925 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 -4.7787 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -4.1811 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 2.2417 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 1.0922 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 0.3705 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 3.6068 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 0.6947 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 2.4921 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 3.9473 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 0.1038 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8210 0.4367 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4800 -1.7023 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -1.5767 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 2.7851 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 1.4791 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 2.4807 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2713 -3.9881 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.7793 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 -4.9759 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 29 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 47 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 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 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 21 26 1 0 0 0 0 21 31 2 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 33 2 0 0 0 0 27 52 1 0 0 0 0 28 32 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 25350873 > 1.6 > 1 72 90 38 8 88 120 122 106 116 29 83 96 17 3 124 112 118 51 105 6 126 108 54 12 113 77 129 104 60 127 91 66 25 94 61 28 18 119 109 67 10 9 48 16 73 74 45 89 92 98 57 68 27 62 101 110 80 59 11 99 69 130 40 49 81 39 95 128 43 84 76 22 114 19 115 5 42 103 93 30 63 64 70 35 47 87 15 65 56 117 107 23 100 36 102 78 85 20 52 123 37 97 21 46 24 111 33 31 125 75 131 34 4 121 32 50 79 82 2 7 86 53 58 55 26 71 14 44 41 13 > 44 1 1.45 10 0.03 11 -0.55 12 0.36 13 0.36 16 0.36 17 0.18 18 -0.01 19 -0.18 2 -0.65 20 0.57 22 0.69 23 -0.15 24 0.36 25 -0.15 26 -0.15 27 -0.3 28 0.12 29 0.57 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 47 0.37 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.27 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.42 9 -0.73 > 9.6 > 14 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 10 19 21 26 27 rings 5 7 12 13 14 15 rings 5 8 9 16 20 22 rings 6 18 23 25 28 30 32 rings 6 21 26 31 33 34 35 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 0182D2D900000001 > 64.6052 > 71.159 > 10622 236 18114170930554548600 10864689 126 17545889222059927830 11315621 136 18261117331814174278 11513181 2 18340499880553625854 11963148 33 17754168688404722242 12788726 201 18408611378618946049 13165054 160 17837502856617406649 13561361 72 18339636720743909642 14394314 77 18339930415287530657 14950920 106 17846500283607616249 15001296 14 18190742135878141546 15250474 111 18409451400991100596 15274700 259 17970042528188176269 15320291 9 18192705653034807506 15361156 5 17751661874332031028 15406563 185 17773331212695430806 15799311 1 18341909471333601242 20764821 26 18336554828084173222 22889206 1 17768238364687670041 354706 109 17836339589323158433 373842 8 18411699846731201463 463206 1 18192150610416215355 50080093 196 18260264127111878066 5085150 59 18271804597852979589 6697151 62 17986941046686558197 7970288 3 18339926012676507141 > 669.88 16.83 5.9 1.69 0.06 0.84 0.36 11.72 1.87 2.93 -1.04 -2.16 -0.41 -3.4 > 1450.455 > 368 > 2 5 10 $$$$