69230047 -OEChem-05102405063D 47 51 0 0 0 0 0 0 0999 V2000 -6.8252 -3.7607 -0.3285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 0.4162 0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -0.1191 0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.6240 -0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -1.0973 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.9718 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.9285 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 -1.0619 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.8394 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 2.2016 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -1.3935 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 2.5555 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -0.6302 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 -1.3601 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -1.5246 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 -0.8930 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 0.3375 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 3.1842 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -0.4658 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -0.5969 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 3.9098 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -0.6540 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 4.5301 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 4.8929 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 -0.3468 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 -1.9218 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8648 -1.3074 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -2.8825 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -2.5754 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -1.5446 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -1.4303 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 1.0663 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -1.5226 2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 -0.5144 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 -1.4669 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -1.7544 3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -0.9908 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 2.9466 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -0.2347 -3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 4.2201 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 -0.4685 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 5.2922 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 5.9413 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 0.6285 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 -2.1891 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8664 -1.0551 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 -3.8658 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 9 2 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 M END > 69230047 > 0.8 > 1 33 10 32 6 34 26 5 28 4 37 22 19 15 35 36 27 13 38 8 31 3 21 12 16 20 11 17 7 25 18 2 29 9 24 23 14 30 > 41 1 -0.18 11 -0.15 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.62 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.14 6 0.51 9 0.41 > 4 > 8 1 2 donor 3 2 3 9 cation 3 3 4 17 cation 6 10 12 18 21 23 24 rings 6 22 25 26 27 28 29 rings 6 3 4 9 10 12 17 rings 6 5 7 8 11 14 15 rings 6 7 8 13 16 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04205DDF00000001 > 102.0319 > 40.804 > 10050765 1 18338513162338041825 10369192 42 17058346302319340696 10411042 1 18410005576827509195 10622 236 17677876947231851842 11049842 53 17403738844304363378 11056379 131 18267306438957343940 11059845 2 17543890327701374282 12128747 34 15983439356227441635 12166972 35 17676202472979957302 12236239 1 17894913992850701438 12342043 65 17417544514393158998 12553582 1 18411695496055768231 12788726 201 18261960652146537315 13617811 41 18411702075850824615 13673619 4 17417822733726552118 13692115 27 18342177800053702803 13782708 43 17632579293335073182 14068700 675 18334012804402911396 14117953 113 18272366482744585407 14294032 229 18122356683239742201 14767858 380 17967538999281552626 15705408 1 18047746281158035437 15927050 60 17547010092507169639 16087824 20 18265894650214708021 16992727 255 17753870750596469581 17686467 74 18342451582833631568 1813 80 18342457075437387147 19026451 147 18335424608099314836 19315092 285 18113339747335833468 19319366 153 17534066255357561489 19841028 212 17978507865674852411 20511986 3 17605271775308223492 21033650 10 18120679949903557230 2132832 1 18040713645809789676 21796203 349 18046943556207863427 23522609 53 18116177522280473973 23557571 272 18058731286951014668 23559900 14 18195236940272456491 25147074 1 17822859650276817232 255183 451 18198345250832841815 3388396 114 17678766598484310836 4015057 19 15140969434889095350 4017518 198 17335063846556649228 4409770 3 18118108183811914333 46194498 28 17918279745287363396 469060 322 18340779156232021011 6058803 2 17825105905488008346 613672 6 18271513252466553071 6697151 62 18196629991529651223 6700243 42 18057627390261642732 6898599 12 18118125775075124364 7237137 82 18187364294613902789 9962374 69 17985544709705665767 > 583.73 15.41 5.28 1.65 1.28 8.06 0.16 -19.64 2.51 7.69 -0.06 -4.18 -1.06 -1.32 > 1307.944 > 308.1 > 2 5 10 $$$$