20909733 -OEChem-03282416543D 53 56 0 0 0 0 0 0 0999 V2000 -1.0653 -2.8569 0.8708 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -4.0910 0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -2.8904 2.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 2.7712 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 1.5453 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -1.7221 0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.1515 -1.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 0.5255 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 0.2793 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 -0.7424 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.4562 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -1.4671 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 0.3444 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 0.5797 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.5794 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 0.9808 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 1.4963 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 2.1792 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 1.8654 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -2.0836 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.8722 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -1.1997 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 1.6488 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -2.3547 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -1.7539 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 3.9260 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 5.0791 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 0.8537 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -0.3370 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 1.2082 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -0.5223 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -1.4257 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 0.1822 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -0.6725 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -2.4154 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -0.8654 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 0.2340 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 1.3134 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 1.0366 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.4067 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 3.0388 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 2.4725 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 1.0314 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 2.7260 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -0.9795 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -0.1640 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -3.0395 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -1.9664 -3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 4.1849 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 3.7099 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 5.9804 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 4.8275 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 5.2953 0.6226 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 6 1 0 0 0 0 1 20 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 45 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 20909733 > 0.8 > 1 55 86 114 157 82 119 141 118 146 90 23 65 71 129 58 21 127 131 145 116 64 14 130 164 83 37 101 18 27 150 124 93 102 88 113 165 15 74 108 50 137 125 84 29 6 115 143 12 44 138 25 126 48 46 158 166 142 56 35 163 123 62 120 36 148 94 151 87 5 51 81 132 147 53 149 117 159 31 41 63 67 17 107 33 69 89 162 144 7 34 43 38 121 26 161 78 11 75 68 156 97 30 13 135 70 99 153 155 16 77 73 105 122 160 95 32 28 134 66 54 154 96 42 8 24 91 20 60 92 19 4 128 45 72 98 10 3 85 140 57 80 39 139 110 22 76 133 59 2 52 104 49 106 152 9 40 111 112 47 79 61 136 103 109 100 > 25 1 1.45 11 0.36 12 0.36 13 -0.18 14 -0.33 16 0.18 17 0.18 2 -0.65 20 -0.01 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 0.28 3 -0.65 4 -0.43 45 0.15 46 0.27 47 0.15 48 0.15 5 -0.57 6 -0.85 7 0.03 8 0.06 > 7 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 5 7 13 14 15 21 rings 6 13 14 16 17 18 19 rings 6 15 20 21 22 24 25 rings 6 6 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F0EA500000001 > 31.3366 > 45.864 > 10291535 26 18265612263427485866 10498660 4 18412257320727446413 10764073 3 16759118262267802722 10928967 22 10952042355839612829 10937287 8 18193271902023492301 11059048 146 17839752464800343776 11595378 159 17822852103818831258 11720765 8 17267791962560756094 11725454 13 18272081747281047954 12156800 1 15149053182100652231 12596602 18 16660925603254535984 12633257 1 17749947890095966508 13103583 49 14273729633937894166 13402501 40 18272086166348643673 13583140 156 18197495332660968522 13944108 23 16752980732215901341 13965767 371 17462002063949043133 14251764 38 18339072671193964392 14251764 75 18054234228643894977 14347329 18 18337687394545085300 15322535 138 18120363272700590972 15961568 22 17691121965190370648 16067690 210 18119226601305505184 21033648 144 18201445817556297770 21033650 10 18042988617246206782 21315764 21 16340327546132872853 21591340 35 17763181341265277736 21859007 373 18201993374954092144 22956985 138 15592173113982463202 238 59 17489590030766408414 341906 21 18263077880989097722 4616759 239 16520179448299335488 46194498 28 17702673129303119303 469060 322 17840027673672853735 508706 21 18341612671966605168 5252454 2 17829341181007320941 574716 61 14548737373775495440 6036956 94 18116717520077073813 6201320 215 18124321764797958916 7808743 9 18336273447981598268 9849439 229 18261951822074039165 9981440 41 18259701190433306923 > 526.06 10.08 4.97 1.81 7.98 3.96 0.11 9.02 0.08 -5.32 0.66 0.6 -0.59 1.68 > 1115.362 > 295.6 > 2 5 10 $$$$