68212726 -OEChem-04242414223D 62 66 0 0 0 0 0 0 0999 V2000 -8.2743 1.1129 -0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.1955 1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 4.1399 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 0.3942 1.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -2.2448 0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.5726 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -3.7431 -0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -4.3245 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 1.6205 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 2.6073 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 1.0214 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 3.0875 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 3.6940 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 2.1087 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.5165 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -1.4257 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -1.6583 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -0.5016 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -0.2272 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -2.8681 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 0.3053 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 1.9563 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 -0.4429 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -1.0712 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 0.8831 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -3.3823 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 2.0469 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8729 -0.2245 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -0.8050 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.1494 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -4.1020 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 2.1844 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 2.0692 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 3.0790 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 0.3801 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 0.3884 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 2.5441 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 4.3241 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 4.3440 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6366 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 2.6458 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 0.9182 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 -0.2452 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 3.7268 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 4.7619 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -3.1685 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 2.6372 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 2.2717 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 -0.3479 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 -1.4617 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 -1.9371 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 1.5488 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 1.8593 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8905 3.0503 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5181 -0.9027 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0343 -0.4259 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -1.4660 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 2.0142 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -5.1857 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -3.2201 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 -4.9631 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -3.9752 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 18 2 0 0 0 0 5 16 2 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 20 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 46 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 1 0 0 0 0 24 51 1 0 0 0 0 25 30 2 0 0 0 0 25 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 68212726 > 1 > 1 11 10 12 19 8 18 7 9 17 16 15 21 2 20 4 6 13 3 14 5 > 33 1 -0.56 12 0.27 15 0.26 16 0.11 18 0.23 19 0.05 2 0.31 20 0.16 21 0.1 22 0.37 23 0.37 24 -0.15 25 -0.15 26 0.72 27 0.28 28 0.28 29 -0.15 3 -0.99 30 -0.15 31 0.37 4 -0.71 44 0.36 45 0.36 46 0.15 5 -0.57 51 0.15 52 0.15 57 0.15 58 0.15 59 0.4 6 -0.84 7 -0.62 8 -0.87 > 7.4 > 12 1 1 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 6 cation 1 8 donor 4 5 7 8 26 cation 5 2 4 16 17 18 rings 6 1 6 22 23 27 28 rings 6 19 21 24 25 29 30 rings 6 5 7 16 17 20 26 rings 6 9 10 11 12 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0410D7F600000001 > 80.8968 > 61.012 > 10411042 1 17909266884944674298 10554248 39 18268128908684591861 10595046 47 18201431472903540985 10673678 19 18410298050872846168 10906281 52 18187368757401330265 11181472 205 17702674238344080801 11445158 3 18127400173067042486 12061779 8 16085325889564807516 12730499 353 18342177786546477843 13533116 47 18201433632881791955 13540713 4 18115608026807716531 13911987 19 18269846474174548416 13944108 23 18408886204939679856 14114211 68 18340212976706279280 14117953 113 18341059550143095278 14294032 229 18124038085478670995 14400156 266 17700987535566024534 14790565 3 18051972811912422456 15082195 135 18341614784874061992 15198563 99 17477203203177634614 15439362 3 18410013243607902502 15961568 22 17967532384884406357 16993427 108 10663281968171222460 17844677 252 18199468758585240569 17980427 23 17531805899799814463 19427546 62 18411415120258681451 20505436 4 17823973649441505208 20554085 129 17916572259284252624 23081809 10 17774993554629505625 23522609 53 17845393084837797289 23523766 6 18053948355725999262 23559900 14 18268140968415266843 23569943 247 10951782876245116957 24771293 8 18186517735707926205 24771750 20 18412549812548875518 255183 451 17913494545691946262 3004659 81 18268424634305391747 3103668 31 17692524933300822295 3411729 13 18333446551920163938 4073 2 18334576859255210827 44317340 157 18339918226011744981 45377200 153 15481815957442707527 46194498 28 18337669694298952159 5219985 13 18263924517938462212 5265222 85 18050292771199368168 57527293 21 17749935756507731443 6327066 14 18264210390856319044 9849439 229 18269544113304471424 9962374 69 18269260297296810039 > 597.23 19.76 5.25 1.16 33.89 3.05 0.05 -17.33 -4.7 -13.36 -1.59 -1.38 -0.58 -0.19 > 1287.211 > 324.5 > 2 5 10 $$$$