60233478 -OEChem-05132418293D 45 47 0 1 0 0 0 0 0999 V2000 6.3168 2.2346 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 2.3341 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -0.2038 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -0.5162 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 0.4307 -0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -1.9591 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -3.4047 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.8576 0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2866 -0.1842 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.8423 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -1.5657 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.5682 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 2.2508 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -0.6919 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 0.2691 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -1.0080 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 -2.0850 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 1.3718 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -1.1649 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 1.2239 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 -0.0456 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 2.8301 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 -0.2477 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 0.5881 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 -0.2204 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 0.0818 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.5299 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.2153 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -2.2968 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -1.8780 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -1.4049 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 -2.5704 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 2.9947 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 2.5469 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 3.1290 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 2.3739 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -2.1447 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -3.5809 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -4.1462 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 3.7111 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 2.0772 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 3.1241 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -1.0977 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 0.6852 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8890 -0.3711 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 35 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 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 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 60233478 > 0.8 > 1 12 21 18 13 4 23 14 11 8 19 5 7 20 3 16 25 15 24 9 2 17 6 10 27 22 26 > 24 1 -0.68 10 0.37 12 0.37 13 0.28 14 0.72 15 0.31 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.36 35 0.4 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.84 5 -0.62 6 -0.62 7 -0.9 > 5.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 14 cation 6 15 16 18 19 20 21 rings 6 4 8 9 10 11 12 rings 6 5 6 14 15 16 17 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0397170600000001 > 98.3862 > 45.707 > 10 15 18261110833281060408 10411042 1 17545600514401111859 10498660 4 18337671906154537197 11578080 2 16843590815704031754 11595378 159 17603850205399280408 12236239 1 17458631085868111918 12390115 104 18270414805927628689 12403259 118 17603590716217824501 12403259 415 18410014303684206869 12507560 40 18409450275788861844 12596602 18 16877942771343254248 12788726 201 16988296304047769592 12916748 109 18334863817902474451 13140716 1 18047481298918966043 14787075 74 18273212019464240611 14790565 3 18341619148782608017 15042514 8 18191313873936758475 15196674 1 18410856529612078252 17844677 252 18339649953411203736 17980427 23 17971189481391830580 20645477 56 18411419548300683682 20645477 70 17417822721010299862 21033648 29 18410845551723616977 21065198 57 18410856581864024158 21236236 1 18271245049044788127 21267235 1 18337402564386552183 21279426 13 18267587901413266934 21315764 268 18335135393085303356 21859007 373 17752467790712111548 22224240 67 18411709794587485611 23227448 37 18341048631096382508 23402539 116 18342170033919362639 23559900 14 18200313196210786166 245318 6 16738904213917767116 2838139 119 18192983834203514941 2916195 48 18410291406373433160 335352 9 18338516310332539078 34797466 226 17775012301439125068 350125 39 18410298025614810313 3545911 37 18412548734506425596 4073 2 18187649176285740634 4214541 1 18410857629208121572 474229 33 18410015433888547947 495365 180 17704064106471157458 5104073 3 18261957340753158705 633830 44 18199744743855067621 7808743 9 18338510958391558648 90127 26 18334304136535099744 9709674 26 18343027700767074198 9981440 41 18187649081205668683 > 435.8 13.67 2.94 0.83 6.03 0.05 0.02 7.41 2.01 -0.18 -0.32 -0.47 0.23 1.84 > 930.462 > 241.2 > 2 5 10 $$$$