60192305 -OEChem-05082416283D 58 62 0 1 0 0 0 0 0999 V2000 -4.8446 -0.0254 -2.4615 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 -0.5708 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -1.2231 1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -4.6189 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 5.5336 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -1.2428 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -2.4816 -0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 1.1941 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 -0.7158 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -1.2734 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -1.1401 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.6053 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 -2.4287 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 0.0313 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -0.0701 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.3125 -0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3480 1.3900 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 2.1030 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -1.0700 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 -1.3915 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -3.6321 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 2.1096 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.4932 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 3.4996 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -3.6349 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 4.1796 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 -0.4623 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 -0.1183 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -0.5556 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 6.1722 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 0.1325 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -0.3048 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4233 0.0393 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -0.1989 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.9720 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -2.6548 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.9673 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -3.3812 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -2.2644 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -1.2965 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 1.4303 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -1.0623 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -2.4153 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 1.6073 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 3.9633 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -0.6281 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 4.0472 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -4.6158 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -3.4500 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -2.8835 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -0.6395 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 -0.8154 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 7.2447 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 6.0504 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 5.8444 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3792 0.4004 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1659 -0.3770 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4879 0.2347 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 51 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 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 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 60192305 > 1 > 1 20 16 12 32 24 31 39 42 33 26 29 14 34 11 27 23 25 18 37 21 40 13 41 10 8 3 9 30 28 17 19 35 22 15 38 36 7 6 5 4 2 > 42 1 -0.19 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 -0.15 19 0.69 2 -0.68 20 0.28 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 0.08 27 0.12 28 0.19 29 -0.15 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 4 -0.57 41 0.27 44 0.15 45 0.15 46 0.37 47 0.15 5 -0.36 51 0.4 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.51 7 -0.66 8 0.03 9 -0.55 > 7.2 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 18 rings 6 17 18 22 23 24 26 rings 6 27 28 29 31 32 33 rings 6 7 10 13 14 15 16 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396763100000001 > 94.0899 > 66.158 > 10411042 1 18267021644293245090 10675989 125 18198345245921481896 10937287 8 17836081552051878265 11331351 85 17559967523539513201 11456790 92 18115032875526713057 11720765 8 18338226090169508361 12107698 1 18341894044517916685 12166972 35 18060423504060085017 12293681 4 17762325925550154525 12788726 201 18191876617594378626 13134695 92 18410293583980173591 13140716 1 18049723220091618584 13540713 5 17683540433686335270 13583140 156 18263374718932775963 13590594 115 18268146470626874009 13726171 33 15502649348429553399 13782708 43 17821732719984720475 14068700 675 17917434185394056880 14415360 78 18120931974073612228 15081414 286 18341335560539595172 15183329 4 18272652312533147695 15198563 99 18125748720130752300 15326921 28 16975606041620526256 15351339 4 17969779679282088243 15419008 47 18040721333959414589 15439362 3 18053387892627291700 15483637 11 18194403282399028933 15629462 23 17547269126501207847 19301679 30 17978223860118320610 19302320 297 18126588747246436265 19311894 1 17834673791122447713 21033648 29 17604138312306298933 2132832 1 18059017185754337097 21344244 78 18191572078722644146 21792961 116 18115036208237185542 22033318 11 17841742650535818969 22122407 14 18341346518135389081 221357 26 18408602531371178237 23559900 14 18410857693938898251 24771293 8 18059283345178200698 3534868 343 18119540847072666070 4015057 19 18335698322070608883 44317340 157 18409725202053470839 58902169 19 17989199349006149461 6086070 43 18410296934013018571 7399639 24 17685788217156927595 > 628.45 14.27 6.48 1.35 30.38 10.03 0.26 -5.84 2.18 -12.76 -2.36 0.95 -0.71 0.28 > 1379.73 > 342.2 > 2 5 10 $$$$