17297003 -OEChem-04252423423D 50 52 0 0 0 0 0 0 0999 V2000 -4.6566 -2.8450 1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 2.4283 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 2.8074 -0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -3.5399 -1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -1.5257 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 1.2802 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 0.4664 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 2.1008 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 2.3578 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 1.5369 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 0.5505 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.3598 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 1.7706 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 3.4857 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 3.7427 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 1.6639 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 4.3067 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 -1.6450 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -0.6395 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -1.6836 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 0.6962 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 0.1299 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -1.5379 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4085 -0.3479 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -2.4404 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4841 -0.6657 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -1.9509 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 -3.2225 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 -2.1879 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -4.7323 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.4576 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 0.2870 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 3.9979 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 4.4001 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 0.0515 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.3853 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 -0.7292 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 1.6133 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 1.1099 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 -2.3481 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3444 -0.2353 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 -3.4407 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3865 -0.2855 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -2.5688 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -2.7917 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -2.8897 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -5.1213 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 -5.1802 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -5.0574 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -3.8976 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 29 1 0 0 0 0 4 50 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 22 2 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 17297003 > 1 > 3 57 21 54 36 39 37 11 59 30 50 45 38 32 58 48 56 42 16 51 2 28 31 55 8 19 5 34 10 4 41 17 53 47 23 1 26 49 35 6 40 14 29 52 46 22 12 33 15 27 25 9 44 20 43 18 7 13 24 > 44 1 -0.36 10 -0.15 11 0.09 12 0.12 13 0.54 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.63 3 -0.57 31 0.15 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 50 0.5 6 -0.55 7 -0.55 8 0.12 9 0.09 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 29 anion 6 11 19 20 21 23 24 rings 6 12 18 22 25 26 27 rings 6 8 9 10 14 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0107EE6B00000003 > 109.6264 > 55.881 > 10169797 241 18199482111395808462 10838868 158 17753624738325756827 11136131 41 17903626729506396776 11197282 1 18410013264391850515 117089 54 18412270527298688030 11828532 37 17969512696148325387 11963148 33 18192142905708856674 12107183 9 18200042738010124841 12202916 173 18342448198036029247 13402501 40 18412261722705259046 14866123 147 18268716005119068961 15320467 1 18410293601150058291 15351339 4 18115016386752163843 15392192 29 18267885928829906753 15510800 12 18261957444375841883 17492 89 18192712474101301545 19301676 85 18409442605664021767 19611394 137 18412544289510900978 20567600 70 18408602582646931056 20721686 56 18341325673461439990 21033650 10 17023460825051648613 21196832 93 18336555975626112766 21197605 99 18272928362739394710 21623969 137 17989202621206901494 23379529 103 18335421330765214601 23559900 14 18337382868368373745 23572383 38 18410853287085947163 25025965 108 17628328516488499550 3089732 80 18410295821710778203 32027 91 18337666525040452977 3383291 50 18335421279748171675 3421961 26 18342173405595978808 354706 109 18198036167289147433 373842 8 18340768229714023398 4073 2 18340768135298881832 4280585 95 18335697226251983393 437795 96 18339360872169302875 4435113 14 17824841167830402859 484989 97 18200316512431700470 5309563 4 18342455907180285756 6431902 208 18342170033982646661 7970288 3 18410008827769540616 > 578.08 16.71 5.86 1.05 0.18 0.1 0.1 13.14 0.46 -1.47 -1.12 -0.1 0.76 3.04 > 1253.105 > 313.3 > 2 5 10 $$$$