44357322 -OEChem-04262421253D 57 60 0 1 0 0 0 0 0999 V2000 3.8535 1.5968 -0.8791 P 0 0 2 0 0 0 0 0 0 0 0 0 1.6549 2.6625 0.7603 P 0 0 1 0 0 0 0 0 0 0 0 0 1.3794 -1.2326 0.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -4.2160 2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -3.1696 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 0.1675 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 3.2940 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 2.1866 -0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 1.2069 -2.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 2.5156 -0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 3.9415 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 1.5873 1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -2.1344 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 2.1500 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -2.2301 0.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -1.1263 -1.2369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -0.6930 -2.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 -1.2242 -1.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -3.6193 0.9940 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1791 -3.2087 -0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5376 -2.2959 1.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5693 -1.8061 0.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0936 -0.8947 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 3.0234 0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4093 3.0886 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 3.0273 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 2.6018 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.6075 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 2.4627 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 -2.4939 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 -1.6758 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -1.1942 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 -0.6903 -2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -4.3432 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -3.8651 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -2.1975 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -1.8698 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -0.4991 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -1.4331 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 4.0256 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 4.0002 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 2.2312 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 2.3072 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 4.0036 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 1.8118 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 3.4519 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 1.1953 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -4.4228 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -4.0770 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 2.4336 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.4452 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -2.9419 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -0.2804 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 0.7257 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -1.5949 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -0.8656 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 3.7898 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 49 1 0 0 0 0 6 23 1 0 0 0 0 7 29 1 0 0 0 0 9 54 1 0 0 0 0 11 57 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 13 30 1 0 0 0 0 14 24 1 0 0 0 0 14 27 1 0 0 0 0 14 47 1 0 0 0 0 15 30 2 0 0 0 0 15 31 1 0 0 0 0 16 28 1 0 0 0 0 16 33 2 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 32 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 33 53 1 0 0 0 0 M END > 44357322 > 1.4 > 1 69 110 97 155 122 86 7 117 6 54 41 74 92 34 60 91 42 44 48 135 82 131 61 43 144 56 106 128 49 47 21 71 125 5 72 87 119 2 76 65 154 64 30 113 14 93 104 27 32 95 137 107 145 103 63 45 121 150 68 151 24 37 31 139 148 90 36 33 80 156 123 108 29 25 142 83 3 58 20 88 11 10 147 8 62 85 84 89 81 157 13 153 28 130 46 50 79 19 149 143 55 17 124 129 53 73 138 102 52 127 39 12 38 141 15 9 40 18 96 78 94 35 99 158 4 152 26 101 70 120 126 116 146 22 134 133 57 115 136 100 51 77 66 109 140 118 75 132 114 23 112 67 105 59 111 16 98 > 40 1 1.51 10 -0.7 11 -0.77 12 -0.7 13 0.05 14 -0.9 15 -0.57 16 -0.57 17 -0.62 18 -0.9 19 0.28 2 1.51 20 0.28 21 0.54 22 0.28 23 0.28 24 0.27 27 0.27 28 0.11 29 0.28 3 -0.56 30 0.04 31 0.23 32 0.41 33 0.47 4 -0.68 47 0.36 48 0.4 49 0.4 5 -0.68 52 0.15 53 0.15 54 0.5 55 0.4 56 0.4 57 0.5 6 -0.55 7 -0.55 8 -0.54 9 -0.77 > 11 > 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 cation 1 14 donor 1 18 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 3 13 15 30 cation 3 16 17 33 cation 3 17 18 32 cation 5 13 15 28 30 31 rings 5 14 24 25 26 27 rings 5 3 19 20 21 22 rings 6 16 17 28 31 32 33 rings > 33 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 02A4D6CA00000001 > 26.3563 > 96.695 > 10165383 225 17899713537236636570 10675989 125 18196350728029386653 10721379 63 16472831140158684647 1100329 8 18193562173077141160 12156800 1 17395916110956355725 12788726 201 18053661661783833784 13122387 1 17762897662917102673 13583140 156 17246399885905568661 13947930 73 17098642075409199370 14251757 5 17614009907493583908 14725015 67 18121492711648922784 15664445 248 16548567738678578879 17980427 23 18194378032386074850 19319366 153 18263937557042486832 19930381 70 17907012138376696443 20764821 26 18409731755298196384 3027735 51 18340488988336708249 35225 105 17616825327132728783 3524813 1 17681549565207952382 392239 28 17904215728557501985 463206 1 18267591212938956144 469060 322 16154005637287769731 6287921 2 16837136313403350389 70251023 43 18130781300071316607 > 598.24 7.71 6.12 2.01 1.86 1.22 0.47 3.98 1.31 -1.7 -2.38 0.32 -0.7 -2.39 > 1238.524 > 344.7 > 2 5 10 $$$$