11485656 -OEChem-05042407353D 46 49 0 0 0 0 0 0 0999 V2000 5.9726 -2.2756 -1.0519 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 0.9152 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 1.0095 -1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 1.1890 -2.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -1.0980 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 0.7257 -2.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -0.8180 -0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 0.2751 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -0.2788 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2085 0.4645 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.4883 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 0.7412 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6396 -0.6229 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 0.1284 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -1.6971 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 0.5165 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 -0.4219 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -0.8949 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -1.9002 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 0.3136 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -0.2773 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -0.2128 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 1.5387 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 1.0029 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -1.0366 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6062 0.7871 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -0.5006 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 2.9157 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -1.0541 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8811 0.2851 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -2.4914 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 1.4645 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -0.6978 3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 1.2816 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -2.8466 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 1.1396 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -2.0031 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 0.3885 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 1.0680 -3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.6396 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -1.7611 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 1.1908 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2785 -1.0864 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 3.6169 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 2.9240 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 3.2856 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 12 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 11485656 > 0.8 > 1 15 11 8 16 12 9 4 7 6 14 10 13 2 3 5 > 40 1 -0.19 10 -0.15 12 0.37 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.69 23 -0.14 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.14 29 0.15 3 0.3 30 0.15 31 0.15 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.37 38 0.4 39 0.4 4 -0.71 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.55 6 -0.88 7 -0.55 > 5 > 10 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 1 7 donor 3 4 6 12 cation 5 3 4 8 10 12 rings 6 11 15 16 18 19 20 rings 6 21 23 24 25 26 27 rings 6 8 9 10 13 14 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 00AF41D800000001 > 84.3094 > 50.887 > 10 15 17967252035578906192 10066227 112 18411980282473103240 10299344 5 16630809902280731868 10319926 262 17022904592152102209 10554248 39 17846503630162138374 10835480 77 18201153369223242712 11135926 11 18202003200668302967 11315181 36 14692569927560537579 12082328 90 17561084713721996127 12236239 1 16988843869654968083 13403585 85 17240765082160454909 13533116 47 17632300030540572466 13668630 136 12031792474319756016 13911987 19 18342447120288809631 14068700 675 15769775753979190400 14598715 104 17968082127707845181 14856354 85 15339115763016406845 14933364 13 17458347437774852678 15119646 104 16845297094815603534 15183329 4 17704349966123959934 15276724 80 17988925552782877040 15419008 47 18113334215281474772 15461852 350 17968093158091066551 1577012 14 17132119039173367794 15849732 13 18187087260369469606 20157964 124 18201722852011617086 20281389 69 18334858329234807688 21033648 29 18113330925103487897 21150785 3 17346595296246483151 21792961 116 18261111821265793978 21859007 373 18040987415520310652 23081809 10 16989127543539078226 23198884 109 16989123162851634871 23522609 53 16701199567486981288 23559900 14 17988635363021532992 23576562 1 18266166400815106045 2838139 119 17988925569661591624 328310 630 18059862812911600312 397830 11 18043824288579199106 4073 2 18337677546232775674 4169191 19 18200597020323728312 504579 68 17775010115875972788 504843 32 18201718521651700111 54039377 194 16630234923247599999 58902169 19 16845573132353440060 59755656 520 18202566185561704687 6669772 16 18340211791179949879 6898599 12 17701253874935657414 9953998 17 18260840315314450987 > 538.18 24.5 1.77 1.57 21.51 0.2 -0.31 7.4 -0.42 3.34 -0.05 -3.89 0.36 2.74 > 1199.316 > 287.8 > 2 5 10 $$$$