65727 -OEChem-05082403013D 72 77 0 1 0 0 0 0 0999 V2000 -7.7943 0.7827 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 0.5137 0.0607 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7511 -1.0814 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1123 -1.1028 0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1597 0.2286 0.5651 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5146 0.3965 0.8812 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2121 0.5830 -0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3072 1.2231 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -1.7798 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2067 -0.5842 0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2004 -2.2197 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -0.7428 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6261 -1.9731 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -0.2846 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9179 -1.0597 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 1.8840 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.8461 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 1.6797 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.1326 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 1.1590 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 1.6848 -0.5905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6578 -1.2646 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 0.3602 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 2.0993 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 -0.4775 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 1.5041 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 -0.9247 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4460 0.5061 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6774 2.8690 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -1.5026 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.0938 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 0.6042 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 0.7462 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.5611 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.1149 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -1.9373 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -0.6194 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -2.3153 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 -3.1795 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -0.7914 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -2.1001 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -2.7653 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.0450 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -0.8116 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -0.3352 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 2.7329 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 1.8995 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -0.8798 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 -1.7709 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 1.6830 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 2.5960 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -3.5779 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.0443 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -3.8244 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 1.8001 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -1.2726 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -2.2901 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 0.2870 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 0.3347 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 3.1000 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 0.1148 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -1.5259 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -0.1786 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 2.5129 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 1.5367 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -1.0751 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 -1.6200 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 0.6017 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 2.8938 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 3.8147 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.8125 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9899 1.6955 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 72 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 65727 > 0.8 > 1 > 13 1 -0.68 12 0.27 14 0.14 16 0.14 18 0.27 2 -0.81 20 -0.28 24 -0.29 26 0.14 28 0.28 6 0.27 60 0.15 72 0.4 > 2.6 > 9 1 1 acceptor 1 1 donor 1 2 cation 5 2 4 6 9 12 rings 5 3 4 5 6 8 rings 6 14 20 22 26 27 28 rings 6 2 12 17 18 21 23 rings 6 3 5 7 10 11 13 rings 6 7 10 14 16 20 24 rings > 29 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 000100BF00000001 > 85.93 > 46.106 > 10 15 17967816050773926833 10165383 225 18040722472626803750 10411042 1 17904479603044024770 10595046 47 18411136926594182697 10906281 52 18130239193804698139 11135609 187 18410011069800952856 11524674 6 15482669096286716573 11578080 2 13624683625764403908 11796584 16 14404895912454887782 12107183 9 17618503186213601208 12166972 35 18040157309705142757 12236239 1 18187082836653296707 12403259 415 18040709226145757583 12596602 18 17821726130791965435 12730499 353 18334017194503234954 12788726 201 17703232814712117465 13533116 47 18262234417810426098 13782708 43 14404320924124886957 14294032 229 15768395794373151763 14341114 176 18408606942218188443 14394314 77 18411143515729142913 14528608 73 18410575093975830012 14790565 3 18339082575203763808 14840074 17 18060135457746592221 14856354 85 16415482683785854533 14933364 13 18409451384016979117 15183329 4 16702310061071689020 15196674 1 18411134706465323371 15276724 80 18337953385954008805 15685185 35 17972888244206360588 15840311 113 18260834803874397476 15961568 22 18334579040101863988 16993427 108 16809806930294838322 18335252 98 18333737940108915075 18608769 82 18336549438316974059 18681886 176 18340763827246087624 19611394 137 17896896549754256683 21033648 29 18339634650437116200 21267235 1 18342179925334669955 21521721 280 18410017628347389155 221357 26 18131351903904099624 23522609 53 17987540176595239833 23559900 14 18271518805485051464 23569914 2 17318962357207383684 23569943 247 12894255940345614692 255183 451 17842285766267859726 3004659 81 18410292476564263962 335352 9 18413951693467195132 34797466 226 18202290186514724820 350125 39 18411981364652173481 3545911 37 18407478860024880240 4073 2 18186806910969914635 4258327 124 17096949042651344740 4325135 7 18410576180001325181 4340502 62 16950280706924169002 474 4 17822296829430890548 5104073 3 18341327786880535147 5265222 85 18059574749344021574 53794403 172 18118686762840589604 5486654 2 18413670223349863083 59682541 35 18041292019628801993 59755656 215 18060423486606000039 59755656 520 18040994055587566851 6328613 192 18413111683842785489 > 585.96 17.51 2.65 0.99 3.67 0.18 -0.32 -7.33 -1.86 -2.68 0.3 0.06 0.16 -0.68 > 1260.034 > 324.2 > 2 5 10 $$$$