12005780 -OEChem-03282405243D 62 67 0 1 0 0 0 0 0999 V2000 -1.6277 2.4450 -0.3462 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 1.0543 -2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -1.9598 0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.6366 -1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -0.5386 0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 -1.5357 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -2.1494 0.6832 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.1842 -0.1631 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -0.5984 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -1.0922 -0.3228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7871 -3.0877 0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8262 -1.1500 -1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1102 -2.2413 -0.8023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1775 -3.8284 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -1.7473 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -3.0447 2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 0.2580 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 0.0766 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -1.4657 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -1.5809 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 0.4787 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 1.2381 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 1.6286 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 0.8183 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 2.4138 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 2.6068 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 0.7209 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 1.8151 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 3.8793 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 1.9923 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 3.0168 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 -0.5435 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 2.1921 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 4.4701 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 -1.7417 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -3.8098 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.4130 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -2.8424 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -4.8451 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 -3.9319 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -1.0178 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -1.3400 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -2.8667 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -3.6071 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 -0.6644 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 1.1107 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 3.1770 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 1.2251 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 2.8536 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 1.5226 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 3.6772 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 4.5046 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 4.4624 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 1.6217 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8515 1.8960 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 3.2405 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 4.8696 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 4.6656 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 5.0380 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -2.5626 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 -1.9861 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 -1.5736 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 32 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 12005780 > 0.8 > 1 14 3 11 5 16 4 9 12 17 15 7 2 10 6 8 18 13 > 36 1 -0.08 10 0.47 11 0.27 12 0.06 13 0.06 15 0.27 17 -0.14 18 0.57 19 0.57 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.14 24 0.1 25 -0.15 26 -0.14 27 -0.09 28 0.14 29 0.14 3 -0.57 30 -0.18 31 -0.14 32 0.81 33 0.18 34 0.18 35 0.28 4 -0.57 45 0.37 46 0.15 47 0.15 5 -0.43 6 -0.57 7 -0.81 8 -0.18 9 -0.55 > 4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 1 24 27 30 31 rings 5 7 10 11 12 13 rings 5 7 11 14 15 16 rings 5 8 12 13 18 19 rings 5 9 10 17 20 21 rings 6 17 21 22 23 25 26 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 00B7319400000001 > 123.1448 > 61.793 > 10006869 2 18336814360579428851 1100329 8 17978227158530838602 12633257 1 17832977248790796169 12788726 201 17319034005956614410 12925494 130 18270115683184214657 13140716 1 18336259037912405494 13402501 40 18269273628537154248 13583140 156 18046049481128683173 13878862 14 17612009500906388701 14787075 74 18269832180707412165 14849402 71 18187928331758279202 15082195 135 17843379823107003269 15475509 84 16965480071977435432 18608769 82 18268996547237783339 18681886 176 17913198759345868486 20691752 17 17386011615513000886 22393880 68 18266462009916939149 23559900 14 17839179615437110135 2838139 119 18200306744953155460 350125 39 18413392037933440596 376196 1 18271799160018181072 392239 28 18336270145236033539 46194498 28 17917159320335228175 469060 322 17169812591524098559 5104073 3 18336831896898743667 5252454 2 17971759861064076557 5265222 85 17981333606173007676 57527295 17 18191885435162705110 5776283 40 18268442407212839604 6004065 56 17402887216698921007 6086070 43 17834095460653711301 6442390 28 18334295383460523322 7097593 13 17539396636284538883 7288768 16 18190730020166192600 > 679.84 11.04 5.07 1.53 5.69 1.42 -0.29 7.44 -0.57 -0.15 -1.89 -0.98 -0.94 1.37 > 1516.753 > 366.7 > 2 5 10 $$$$