66792228 -OEChem-05072417543D 38 40 0 1 0 0 0 0 0999 V2000 5.0881 -2.5469 0.2903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.8648 1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 0.7163 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 1.9889 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.5836 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 0.6081 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 -0.6829 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 -0.6698 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -1.9587 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -1.9154 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 1.3235 -0.9078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6427 -0.1238 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 1.3482 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -0.2396 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 1.0080 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -1.3503 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.1764 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -1.1928 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 0.0625 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.4500 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 1.4732 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 0.7286 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -0.6393 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -0.7321 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -0.6363 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 -0.7313 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -2.0981 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -2.8255 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -1.9312 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -2.8124 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 1.8562 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 0.2953 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.2252 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -0.8929 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 2.8897 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -2.3103 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.1462 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 0.1842 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 M END > 66792228 > 0.6 > 1 20 6 54 45 47 48 32 30 29 62 21 8 58 23 17 19 50 38 16 18 42 5 31 53 28 64 40 11 39 7 52 27 51 44 12 15 65 14 63 46 56 13 37 3 49 33 43 25 36 55 59 10 9 22 34 2 41 60 4 26 35 57 24 61 > 19 1 -0.18 11 0.43 12 0.14 13 0.57 14 -0.14 15 0.1 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 3 -0.73 32 0.37 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.87 5 0.3 > 4.8 > 7 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 4 11 12 14 15 rings 6 14 15 16 17 18 19 rings 6 5 6 7 8 9 10 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03FB2B2400000001 > 43.9718 > 35.611 > 10447042 23 18271799176918482407 10759866 29 18118695545551792244 11796584 16 17821720654677170259 12363563 72 18334023795319017605 12555020 224 18260822688373152063 12596602 18 16630521873231764322 12633257 1 18058180444146196514 12916748 109 10519977175581847582 13533116 47 18339642360288689779 13544653 18 18411421712922145688 14289901 80 15769506365035122805 14341114 328 15554449634310215307 14790565 3 17687469383558153516 14848178 5 18408316696380572507 15163728 17 11598851035410282010 15196674 1 18410012147668685355 15239154 128 9799696995298644411 15352361 1 18409166597441362562 15788980 27 17967533484616981845 15880784 105 18060135435960772338 17349148 13 18131633413134767775 17492 89 18190747620726322531 17834072 14 18335139816795759315 17959699 21 8790876398476323326 18186145 218 14129062560055757421 19141452 34 18335987497854634861 19862831 5 14490467612615996973 200 152 18343299280001282933 20028762 73 18131061619886876438 20261772 1 17775282798257952630 20281475 54 18335147487523317828 20645477 70 18113898316053138765 20681677 274 18341892966059236488 21069387 34 18186808010433692273 21250096 35 18342175587612678457 21501925 9 18412265064105289412 21503847 285 10087654696808861550 21673915 165 18411417332314310922 21864079 5 10159428569797602323 22620623 9 16878494618863861396 23227448 37 9943218451379886842 23402655 69 10953465119985813850 23403322 49 18408323306904693267 23559900 14 18408599266769005480 24859131 72 18342740671864353999 25 1 9655578504641150276 2637199 183 8862950484634701872 26918003 58 18341327820881680368 2838139 119 8862645890587976522 2871803 45 17967811609540378778 439807 62 17840852282642033519 474 4 11959716179799172522 4921388 177 16371014061339791403 5104073 3 18202003213594773241 5161694 15 17458623454138293511 5283173 99 18336817581847326485 559249 180 18336825278522990511 5924683 9 18202562891511081963 633830 44 15864073199845745205 6442390 28 12031786993504130604 76465 3 18409446977148463846 7808743 9 10159394523771220854 9709674 26 18188495795152674923 9882013 296 16773802519186510549 > 377.05 11.13 2.31 1.1 0.92 0.7 0.05 6.78 0.73 -0.92 0.23 0.52 -0.02 0.01 > 793.72 > 213.3 > 2 5 10 $$$$