69736115 -OEChem-04192413253D 45 48 0 1 0 0 0 0 0999 V2000 -3.9693 -1.9403 0.4681 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -2.4508 -0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 1.8775 -0.6850 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6292 -0.3947 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 2.5521 -2.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 0.7685 1.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0401 -0.1435 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3356 2.1500 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.7117 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 0.6701 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 1.4555 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.5455 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -1.6425 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -2.3989 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 -0.9772 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -2.4897 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -1.0679 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -1.8242 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.2245 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.4898 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 0.4005 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 1.8293 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 1.7401 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 2.4544 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 0.5912 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -1.1056 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 2.3872 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 2.9657 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 -0.3127 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 1.2461 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 0.1101 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 0.9826 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9557 0.8359 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 2.3402 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 0.3544 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -2.9207 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -0.4045 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -3.0825 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -0.5512 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 0.0101 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 -0.1399 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 2.2269 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 3.4977 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 3.5234 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 2.1004 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 22 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 69736115 > 0.8 > 1 30 59 50 47 41 53 55 8 46 54 52 39 58 48 20 62 40 12 31 27 4 13 16 51 60 56 37 57 36 21 24 23 61 44 29 43 32 34 45 42 19 28 5 33 10 49 14 18 17 11 15 38 22 6 26 7 35 25 2 3 9 > 33 1 -0.2 10 0.27 11 0.27 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 3 -0.81 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 7 0.3 8 0.27 > 6 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 7 3 6 7 8 9 10 11 rings > 24 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 042816B300000001 > 81.4975 > 40.596 > 10 15 18113345215066304601 10369192 42 17845947307317081863 105312 117 18060701714592911095 10692045 39 17967808294063419538 10763959 59 18410302432430318460 11101153 10 18121780801397404509 11135609 149 16772409318375841836 12422481 6 17967525757897022412 12596602 18 15357983394790450825 12633257 1 16371290042657892494 12760667 363 8718828687026066625 12769317 202 18273208694964232154 12969540 114 17346878974478489806 13103583 49 12468639366226639815 13167372 99 18335137622763868408 13785724 45 17976251349712562058 14123256 34 10665229228811498104 14216079 64 9294994766541167465 14347329 18 18342452655800073656 14466204 15 18334573577055924008 14739800 52 18041547066801289219 14848178 5 9655574102109455797 14848178 96 18342736274049828035 14950920 106 15285648711195767789 15163728 17 18272378542258293767 15183329 4 18343864437394081360 15604295 49 18125439968091524760 16067690 210 17313101981547631365 1768 210 17988342867465000521 17780758 139 12757143563828991671 17870717 6 12823286876547519777 18393751 57 18260558814451976147 18927931 339 8070032181559829763 19246450 95 17536277429286233170 20281389 69 18409165536816231120 20691028 202 18269562641835896169 20715895 44 18342738481742107064 21033648 144 18411419471424055567 21033648 29 17822860758547061237 21196832 93 10879694538456353700 21302155 148 18261115170739145421 21315763 87 12468650472606190597 21315764 119 13038921992621302081 21401589 2 18334582322083943491 21682296 61 11241964876133111177 21774942 28 17131559332521921560 21859007 373 18340764846028607788 22122407 14 17823711956541022148 22849339 104 14332825099204442269 22956985 138 16527806850692577627 23379529 103 11886797702985946077 23559900 14 18058170522946783454 2748736 6 18343295955306706184 2838139 119 18341887502512604560 314194 84 7853273342189101299 3459 39 18341035389701659536 4015057 19 14620227628398586226 5104073 3 18260552195179678355 5718773 13 7853271105302717353 57724786 102 18127698119591245051 636775 72 17980760756135592960 6431902 208 9223230754064349185 7808743 9 18410571803735657747 7970288 3 8646229020971398832 8863177 126 8574423223411378844 999808 66 12540960881973872336 > 476.95 16.61 3.2 1.4 9.81 0.09 0.17 -14.24 -1.79 -2.3 0.88 -0.86 -0.49 1 > 1025.883 > 266 > 2 5 10 $$$$