17575181 -OEChem-04242411273D 45 48 0 0 0 0 0 0 0999 V2000 -2.0562 -1.9946 -1.2813 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 1.2085 -0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -2.6283 -1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 2.8504 -1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 2.9287 -0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 0.8580 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -1.1656 0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -0.7266 0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -2.3575 -1.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -0.2387 2.2161 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 1.9146 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8633 1.0338 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 2.0932 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 0.0821 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 0.5148 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 -0.7951 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -1.0931 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -1.8585 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -0.9355 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -1.4229 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -2.1867 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -1.2643 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 -0.2315 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 0.8108 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -0.1350 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 1.8614 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 0.8996 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 1.9780 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2720 2.8656 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1407 1.3841 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8216 0.5111 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7462 1.6457 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 2.2606 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 2.9169 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3097 -0.2659 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9391 -0.7842 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 -0.7408 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -1.6037 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -2.0694 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -0.0636 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 0.0958 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 0.7616 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -0.9151 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2818 0.9804 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 3.5048 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 45 1 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 M END > 17575181 > 0.8 > 1 13 20 60 52 49 40 24 28 61 55 37 23 6 42 11 17 59 46 41 43 21 39 56 30 51 4 10 9 58 50 54 45 62 5 7 14 47 8 35 3 31 57 26 63 12 32 25 22 48 33 34 16 53 15 44 2 38 19 27 29 18 36 > 32 1 -0.28 10 -0.9 13 0.3 14 0.3 15 0.57 16 0.12 17 0.53 18 0.64 19 0.2 2 -0.57 20 0.01 21 0.77 22 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.14 28 0.54 3 -0.57 39 0.15 4 -0.53 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.57 6 -0.66 7 -0.11 8 -0.49 9 -0.66 > 5 > 12 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 1 9 donor 5 1 7 8 17 18 rings 5 6 11 12 13 14 rings 6 23 24 25 26 27 28 rings 6 7 9 18 19 20 21 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 010C2D0D00000001 > 77.851 > 60.996 > 10 15 18113058233967894057 10554248 39 18058719205134373015 106641 1 13334742340884849758 10673678 19 18341898514782397256 117089 54 10810438409878690432 11796584 16 12678879226636255775 12403259 118 18263917907851899042 12633257 1 15792569828793524214 12760667 363 8286200561543131279 14117953 113 18272373053780531020 14294032 229 18059012925115799799 15183329 4 12823298988080870817 15419008 145 17750499703542938048 15475509 35 8862942754041657620 15510800 12 7997699734916049384 15519825 34 16154281636545123729 1577012 14 18409725201214629158 15840311 113 18333169457498982277 15961568 22 18334858295044628149 16760501 71 18259988188838043621 17980427 23 18187926226776249759 18335252 114 18343298150440929324 20157964 124 18341332197443000370 20715895 44 18413671318545534856 21033648 29 18269261526010190144 21298829 104 18336825415994281156 21792934 111 16515963680315577653 22122407 14 18187373180658917872 23522609 53 17059512733779359729 23569943 247 9223236243866465165 25269216 80 16414902176164506981 270888 7 18411135874580415692 2838139 119 18335691758685048437 312425 54 16588023532514500779 33382 64 10447929481517532718 3472631 163 18334012787576541131 34797466 226 18341055117072174623 392239 28 16371276844339098620 397830 11 18114758104835968475 4340502 62 17167863041253686371 45377200 153 13757490307322512965 46194498 28 18057328292696610223 474113 269 11386360479083149273 5104073 3 17385438860207402170 59682541 52 16056609724915510796 6608658 132 16056329319580953163 > 531.69 20.22 2.98 1.36 23.87 0.56 -0.09 19.39 -2 -2.51 1.56 -0.65 -0.33 -0.47 > 1146.112 > 295.2 > 2 5 10 $$$$