69345107 -OEChem-04192421093D 38 40 0 1 0 0 0 0 0999 V2000 1.0048 -1.6368 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -2.3561 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.3391 -0.5584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -0.9175 1.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -2.6305 -1.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.7950 -0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1275 0.4767 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -0.9871 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 -0.2938 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 0.4217 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -1.9935 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 0.3888 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 0.8913 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 1.2284 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.2544 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -0.9247 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 1.1040 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 2.0578 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 2.3948 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 -0.2216 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 2.8095 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 1.1205 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2639 0.4565 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -0.6872 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 0.1680 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 0.9002 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 0.3221 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 0.9153 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 -1.4846 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 1.6269 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 2.3789 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 2.9798 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6196 -0.7338 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 3.7172 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 1.6488 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 0.4641 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -2.3261 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -3.4411 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 16 2 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 69345107 > 0.8 > 1 17 37 46 52 39 56 25 58 54 38 7 23 53 35 22 20 27 49 64 36 18 19 8 62 61 32 63 30 60 26 59 29 15 47 57 4 5 34 16 10 51 45 6 55 13 48 24 28 12 31 44 43 40 11 21 33 41 3 42 14 50 2 9 > 36 1 -0.57 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 0.31 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 4 -0.62 5 -0.8 6 0.27 7 -0.14 8 0.57 9 0.12 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 anion 6 10 15 17 20 22 23 rings 6 4 9 10 12 15 16 rings 6 7 13 14 18 19 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 04221F5300000001 > 69.8144 > 45.704 > 10319926 262 17531237370768349704 10498660 4 18059011821166422296 11128504 68 16415481583931465089 11405975 8 18334574607742638819 11595378 159 15140955128326645581 12403259 415 18114185203226563303 12616971 3 17846491496631730487 12730499 353 18341058505263300842 12769317 202 18270677679395770848 13533116 47 18342742879815095583 13878862 14 18267846350896620413 13955234 65 18342457019798445906 14170010 4 18343015572185027154 14211702 104 10015277162943722973 14341114 328 16443341043963459320 14461889 52 18188493604914786659 14528608 73 17704070733141484485 15081414 286 18409172116517029893 15961568 22 17676492782367416636 17349148 13 12468635002455639473 17844677 252 18337675205190320725 1813 80 17272869601953042494 18681886 176 16661230090676964726 20369508 70 18263078817282029298 20645477 70 18342462504176264478 21033648 29 18113900459732540281 21065201 7 17240489082877013979 21304303 282 16768977996083399550 21452121 103 18333725823721056808 22149856 69 17969243204556833113 22289505 5 18412826871956314020 23559900 14 17967538934603679950 239999 70 18334295331952811134 268830 7 18201449038765946161 3004659 81 14045754720272412396 312423 11 17916597439822933624 341906 21 17167860863705169357 34797466 226 18411421705149745823 474 4 18128817624001783080 495365 180 18410008827917649434 5104073 3 17895195472407047881 5281201 14 18270401581374749084 543368 44 17417808513111057657 57724786 102 18342466923787237361 633830 44 18336538327289053815 6823239 73 17749117664491291036 7808743 9 17898576646772279708 90127 26 18334297522712828949 960060 61 13830138325080170456 > 446.65 14.21 2.51 1.41 13.94 0.16 0.05 -6.14 -0.66 -5.31 -0.11 -0.18 -0.05 1.83 > 979.309 > 238.4 > 2 5 10 $$$$