52109242 -OEChem-04192415403D 47 50 0 0 0 0 0 0 0999 V2000 4.5344 -1.5528 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 1.3281 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 0.1242 -0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.2763 -0.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -1.0963 -0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 3.9109 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 2.7832 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 3.3380 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 1.8086 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 2.3574 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.0958 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -1.0709 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -2.2686 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -1.0750 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -1.0797 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -3.4572 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -2.2774 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -3.4697 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -0.0754 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.3215 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 1.1919 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 0.6997 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 2.2133 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 1.9672 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -1.7977 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 4.5610 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 4.5286 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 2.2439 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 3.1993 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 2.8223 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 4.1504 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 2.2979 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 0.9728 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 1.8952 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 2.8914 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -0.1580 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -4.4041 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3269 -2.2847 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -2.0368 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 -4.4127 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 1.4185 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 0.5152 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 3.1974 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 2.7617 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -1.1183 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -1.6844 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -2.8255 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 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 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 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 52109242 > 0.8 > 1 50 18 9 16 15 8 48 32 24 27 44 38 7 40 47 36 19 34 5 45 30 12 28 23 29 33 11 13 37 25 4 26 20 17 22 2 43 14 35 46 49 42 41 52 21 10 3 39 6 51 31 > 30 1 -0.36 10 0.37 11 0.41 13 0.31 14 -0.15 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.84 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.62 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.6 9 0.37 > 5.2 > 7 1 1 acceptor 1 5 donor 4 3 4 5 15 cation 6 12 13 14 16 17 18 rings 6 19 20 21 22 23 24 rings 6 2 6 7 8 9 10 rings 6 3 4 11 12 13 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 031B1FBA00000001 > 102.6057 > 35.554 > 10319926 262 18270949190686392186 10670039 82 18193575552296505484 1100329 8 17978794502130691826 11045515 52 18046342200477240191 11578080 2 13536346619610728715 11582403 64 16591663835801128189 11725454 13 16663730221600207469 12107183 9 18047746010670170634 12633257 1 18264487278776140084 12788726 201 18338515356095490306 13004483 165 18339357591061695375 13140716 1 17978517429732700115 138480 1 16537362082793004789 14790565 3 18268720424708929497 16728300 4 16378025341583139674 16992727 255 18337372883033128485 17492 89 18409165519953801586 17818456 19 18409728422376836588 18603816 31 12831142998671185560 19319366 153 17625822665639040985 19427546 62 17906742406352503385 20510252 161 18342462572832158123 20642791 105 18338785724555402411 21049683 271 17613722939590818319 22182937 141 18342463603592933417 22907989 373 18339347648048719309 23227448 37 18339365171373115429 23557571 272 17989216940538175868 23558518 356 18334020492531637822 23559900 14 17914903041667192342 23598288 3 18272360984363364142 23845131 108 18122919625188356529 25147074 1 18259992587142699332 283562 15 18410854395477939051 312423 11 18260838115647609950 350125 39 18411703196525889600 474 4 17981324486997101593 5104073 3 18410567367466652872 56633871 153 17829313702044197978 6677587 24 16234998734992379797 7097593 13 18188482463933222106 7164475 11 18409728508371258238 79837 15 18267587892812938721 9981440 41 17906454329678795537 > 488.69 10.32 4.92 1.14 11.65 1.37 0.5 0.59 1.42 -6.93 0.09 0.26 0.4 -2.14 > 1063.542 > 262.7 > 2 5 10 $$$$