44600135 -OEChem-04192405373D 55 57 0 1 0 0 0 0 0999 V2000 2.3366 -0.9465 1.3576 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -1.7281 2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.4135 1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3327 -0.1420 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -1.7994 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 0.3461 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 -2.2954 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -2.8694 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 -3.7483 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -3.7682 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.4129 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 1.4121 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.4690 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 1.3860 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 2.4676 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 1.5247 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 1.3351 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 0.3428 -0.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6369 0.7394 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 2.0070 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 1.3080 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 2.5238 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 0.7139 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 1.9816 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 -0.1851 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -0.4913 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 -0.5831 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -2.2260 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -1.7004 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 -2.4446 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -3.4251 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -4.0787 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -4.4005 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.7750 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 -3.3352 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 -0.2928 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 3.2559 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 1.5684 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 1.3616 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 1.0854 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 2.3195 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 0.2568 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.5179 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 3.3455 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 0.6101 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 0.2050 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 2.4703 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 0.4337 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 -1.2187 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5660 -0.5325 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 -0.0760 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 -1.5222 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 -1.6183 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 0.0668 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1286 -0.5357 1.5236 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 5 1 0 0 0 0 1 11 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 44 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 44600135 > 1 > 1 21 4 45 46 52 36 29 28 39 3 27 33 10 41 48 12 18 26 44 30 16 34 5 51 19 49 6 8 31 40 35 43 2 42 47 11 17 25 50 24 38 9 32 37 14 15 7 13 22 20 23 > 31 1 1.45 11 -0.01 13 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.27 19 -0.15 2 -0.65 20 -0.15 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 0.28 27 0.28 3 -0.65 36 0.15 37 0.15 38 0.15 4 -0.56 42 0.15 43 0.15 44 0.15 45 0.36 46 0.15 47 0.15 5 -0.85 6 -0.9 7 0.36 8 0.36 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 5 7 8 9 10 rings 6 11 12 13 15 16 22 rings 6 14 17 19 20 23 24 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02A88B4700000001 > 61.1961 > 40.614 > 10674148 151 16702028595460652284 11421498 54 18131634456680407096 11488393 25 18338243648497019818 11595378 159 17131554938617448753 11796584 16 18040990710261119525 12156800 1 17828228776003819318 12596602 18 16845285094729472275 12778500 126 16845297085940857795 13533116 47 18202005404819319467 13583140 156 17844786141175886977 13836976 161 18334008419832334252 13911882 115 18333740121635621171 146900 427 18343017843500586209 14790565 3 18196367241619171900 14863182 85 18410295809142192948 15537594 2 18060699507528067757 15721738 202 18341897342235077633 16990366 60 18046345228293274698 17492 89 18196372524476041621 1768 124 18337399340053211627 17859628 70 18340772524644708191 19301679 30 18336834100734307601 1979834 28 18411418414381831665 20609170 114 16682318410319395206 20645477 70 18334288743140591965 20771845 140 18130783477571833738 21133410 38 18272934956037102783 21197605 99 18117002280713541955 21344244 181 18130521790253267910 21344244 246 18266753402928354174 21365058 27 18272092746628762694 21421861 104 18342174436461177639 21521721 280 18270400632430336464 21623969 137 18260833717795940041 21781051 124 18188221974324708678 22956985 138 17825657856083757314 23419403 2 17684697244361309906 23559900 14 18052528876959370060 239999 70 18187364307276978848 25222932 49 17458902742945470211 3178227 256 18335419118889017576 4093350 32 18411706465718377147 4340502 62 18409168847956779124 465052 167 17894905222595944504 5104073 3 18262230015785556345 6287921 2 18057592184378079350 > 531.93 14.46 3.7 1.66 35.79 3.95 0.35 -1.55 5.19 -5.46 -1.29 0.69 0.57 0.47 > 1105.477 > 303.6 > 2 5 10 $$$$