57702097 -OEChem-03282404133D 59 62 0 0 0 0 0 0 0999 V2000 0.9895 6.9090 1.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 4.0318 -1.9133 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 -3.7693 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 -1.1834 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.3689 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2187 -2.0319 -0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -2.1678 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 0.1787 -0.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 1.7305 -0.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -1.8784 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -0.4686 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 -2.9123 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -0.3139 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -2.7499 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -1.1046 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 -1.4378 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 -1.5892 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -1.9212 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 0.3903 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 -0.6189 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -2.9579 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.3730 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7515 -2.7214 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 -1.4276 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 2.9605 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 4.0996 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 3.0428 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 5.3207 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 4.2638 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 -4.1067 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -1.2278 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 5.4028 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 -2.0658 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -0.2616 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 0.2941 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -3.9295 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -2.8038 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 -0.3642 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5972 0.6902 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -3.4583 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -3.0195 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 -3.0223 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -0.3685 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2544 -1.9164 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3805 -1.1344 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6711 -1.0972 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8827 -2.6445 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 -3.9778 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.6300 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 1.8235 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 2.1731 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 6.1996 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 4.3136 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 -4.9550 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 -3.2660 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -4.3978 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2960 -1.0189 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -2.2204 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -0.4673 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 57702097 > 1 > 1 43 8 4 18 41 42 7 11 34 12 38 25 6 29 49 31 52 21 17 45 22 27 35 39 36 50 37 28 30 24 48 40 10 19 33 9 3 32 15 47 26 16 23 13 51 44 53 5 46 14 2 20 > 35 1 -0.18 10 0.27 13 0.37 14 0.37 15 0.72 16 0.27 18 0.31 19 0.41 2 -0.19 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.1 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.18 4 -0.36 42 0.36 48 0.15 49 0.15 5 -0.84 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.9 7 -0.62 8 -0.62 9 -0.6 > 8.2 > 10 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 9 donor 4 5 7 8 15 cation 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 32 rings 6 5 10 11 12 13 14 rings 6 7 8 15 18 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 037076D100000001 > 114.9912 > 50.782 > 10050765 1 18050848012651935207 10411042 1 18337955691749968882 10937287 8 17402331469389219944 11049842 53 16890341109440329205 11059845 2 17471264290742778970 11297750 10 18115300224203291687 11411753 3 17753320161965262775 12788726 201 18188767236759124747 13540713 4 17972028417760640863 138480 1 15024150318472779753 14068700 675 18260553329324772822 14394314 77 18339929195611153635 14512766 119 18191873319723835388 14790565 3 17114384741720793732 14955137 171 18337957912453698291 15064986 96 17977929504581051697 15198563 99 18341049597306360060 15400415 2 17258499943178248824 15419008 47 18131626786617454626 15439362 3 18123178276629773501 15968369 26 17250329978080633295 16087824 20 18266458712284473621 17980427 23 17846511335481322419 18393751 57 17545332873524618000 20238998 120 18412542107039851281 21033650 10 18047219383561542326 21049683 271 18118695554199833332 21304253 13 18413110563489129089 21796203 349 17975731520254755667 21927370 108 18339098041434374851 22956985 138 17976261557978619399 23559900 14 18267015253729841019 23929065 36 18122884474743476410 24771750 20 17395865722310797412 249999 5 17835245923615448579 283562 15 18263362478001233947 3418910 222 18410300233866453404 4017518 198 17258210204093539164 4409770 3 18190457160904362269 5171179 24 18340188779187711349 5385378 56 17618797185810786473 6523845 18 16975370222208721244 6673363 416 18339376236379358630 6700243 42 17914087290017629814 79837 15 17762054333229732361 9981440 41 17257088169140019433 > 616.5 13.88 9.32 1.05 22.22 21.32 0.05 -23.22 -1.16 -2.68 2.3 -0.84 0.63 2.4 > 1313.522 > 345.6 > 2 5 10 $$$$