72462680 -OEChem-04192403543D 47 47 0 1 0 0 0 0 0999 V2000 -3.0919 0.3842 -0.2421 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -1.5773 1.1502 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 0.3245 2.1368 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 1.7477 -0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -0.5070 -1.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 0.5755 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 1.4047 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -1.1326 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 1.1235 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -0.4496 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -1.4203 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -0.7010 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -1.1682 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -0.8422 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3264 -1.8592 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 0.2236 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -2.0926 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -0.0099 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.6764 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 2.8513 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -1.7062 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 3.9923 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -2.3605 -3.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 2.5230 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -2.5028 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -1.0022 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -1.2959 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -2.5903 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 1.1290 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -2.9976 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 0.7156 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 -0.8247 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6502 -2.1408 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 3.1563 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 2.5676 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 -2.3914 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -1.4726 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 0.4556 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 3.6904 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 4.2792 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 4.8648 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -1.6869 -3.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -2.5862 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -3.2882 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 2.6804 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 3.1349 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 2.7898 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 19 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 72462680 > 1 > 1 94 13 141 46 156 32 133 89 119 153 39 9 8 23 15 48 78 147 145 95 70 77 73 26 101 58 106 40 107 108 136 37 35 120 105 129 21 144 102 115 82 19 38 43 54 96 139 33 5 92 150 155 112 121 45 68 64 135 60 75 50 110 91 114 88 66 124 72 116 131 36 117 138 126 25 99 132 81 137 59 104 11 79 98 140 152 76 57 63 42 113 149 93 14 16 122 143 47 109 146 6 28 52 127 87 62 7 134 69 18 22 61 151 111 142 148 103 74 130 128 157 56 67 27 10 53 125 17 29 85 55 34 97 83 154 51 100 30 20 123 71 12 118 80 90 31 49 2 44 65 3 84 86 4 41 24 > 29 1 1.24 10 0.82 11 0.14 12 -0.14 13 -0.14 14 0.33 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.34 20 0.28 21 0.28 24 0.3 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.36 33 0.36 38 0.37 4 -0.55 5 -0.55 6 -0.7 7 -0.57 8 -0.99 9 -0.73 > 10 > 6 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 6 12 13 15 16 17 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0451B15800000001 > 27.5512 > 30.446 > 10498660 4 18334855038920801809 12173636 292 18333736801277969203 12507557 5 17748829622583450560 12596599 1 17274547632167746697 12670546 177 17917706929002674710 13583140 156 16588014745291280074 14251751 93 18270116812316365020 14251764 30 17628063813913006439 14863182 85 15468546148569392791 17349148 13 18114727279496560034 18186145 218 17676488350208715970 19930381 70 17829625202482925704 21033648 29 15430027747475581454 21421566 26 17987783216198950133 21864079 5 18334016051693462592 22749437 52 18040718099569712252 22907989 373 18264770041900401439 23227448 37 18115878386545831145 23419403 2 17462830310581506555 23557571 272 17895776057053373499 23559900 14 17968096404801460738 3388396 114 18264203797870978508 474 4 17603594010452101656 4921388 177 16845578629536844399 531348 171 18127690422909968118 58807428 26 8285378212549917071 633830 44 18260831488307506426 > 449.77 9.02 3.33 2.09 6.6 3.09 -1.04 -0.29 -2.98 -1.75 -1.24 -1.21 -0.8 -2.3 > 895.04 > 269 > 2 5 10 $$$$