68516298 -OEChem-03282410393D 48 51 0 0 0 0 0 0 0999 V2000 -5.1718 -3.5119 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -0.5716 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 -1.2748 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 -0.4290 -0.0757 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.0437 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 0.4384 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7831 -1.1563 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -2.6307 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 -2.2101 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -3.6063 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -0.1685 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 0.6622 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 1.9675 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 2.1119 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -0.8685 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 3.0917 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 3.4033 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -0.7898 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 4.3706 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 4.5263 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -0.4206 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -1.0858 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -0.3476 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -1.0129 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -0.6437 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7518 -0.8876 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -1.3041 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -0.1742 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -2.6915 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -2.9161 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6704 -2.2030 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -2.0136 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 -3.4185 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -4.6326 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 1.1454 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -1.3976 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -1.4718 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 3.0162 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 3.5523 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 5.2417 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 5.5212 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -0.1876 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -1.3724 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 -0.0593 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 -1.2552 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 -0.7791 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5808 -1.9287 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 -0.1826 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 68516298 > 0.8 > 1 44 37 21 46 22 32 10 45 38 18 43 40 31 25 42 20 7 29 2 19 3 41 26 9 28 16 14 33 35 8 36 5 24 15 11 13 12 39 4 34 23 6 30 27 17 > 34 1 -0.56 10 0.28 11 0.72 12 0.41 14 0.31 15 0.51 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.84 35 0.4 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.87 7 0.37 8 0.37 9 0.28 > 6.2 > 8 1 1 acceptor 1 2 acceptor 1 6 donor 4 3 4 5 11 cation 6 1 3 7 8 9 10 rings 6 13 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 4 5 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041579CA00000001 > 100.8934 > 40.629 > 10319688 45 18412261770239932627 10319926 262 18197478651192360698 10411042 1 18338797943964394459 10595046 47 18334014974353048882 11056379 131 18339369556471011798 11101153 10 18336269046004571580 11265709 11 18410014381489347315 12107183 9 17541371342241233378 12166972 35 17676768768675855894 12236239 1 17895194377411991222 12516196 113 18337954605102105075 12553582 1 18410852205092142815 12788726 201 18333447621304146123 13631057 29 18408037407863800050 13782708 43 17845940633086149774 138480 1 15600330726003599933 14068700 675 18261674865064703556 14117953 113 18272090526616389743 14394314 77 18408887339232182115 14674994 50 17489007345907676901 14844126 61 18335986385262751545 15042514 8 18411422774332871285 15250474 111 18116421545506523274 15419008 47 18059853991660386384 16087824 20 18338235952601420781 16992727 255 18042672915875991213 16992752 21 18338527434128517534 17686467 74 18339919424787720352 19427546 20 18334576793849551893 20101258 96 18411142454518059041 20511986 3 17604984815520982624 21033648 29 17487876957754949112 21033650 10 18119839957385066686 21304303 172 18343586235899887681 2132832 1 18186525431735121060 21796203 349 17903110981011534763 22956985 138 17906446980609390985 23557571 272 18129672897945192060 23559900 14 18339913900631829705 23929065 36 18338221705192320680 249057 25 17894636938154565340 255183 313 18125180255291447689 3004659 81 18040711523547546447 335352 9 18410291429040630351 4015057 19 14851896880107004094 4280585 95 18411696629953306807 4409770 3 18262795169473548557 469060 322 18340503200066726578 5372103 7 13541363567042033467 5969126 39 18342729724235225413 6673363 416 18267601259690732652 6700243 42 17914085099273085364 77188 2 18267022941647759549 7808743 9 18194118521866743464 9981440 41 17688314491124406561 > 503.41 15.42 5.18 0.91 26.19 4.87 -0.06 -13.93 2.11 -10.72 0.03 1.19 -0.23 -0.48 > 1093.318 > 272.9 > 2 5 10 $$$$