5940036 -OEChem-03282410193D 52 55 0 1 0 0 0 0 0999 V2000 -2.3514 -0.3327 -0.3926 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -1.8180 -0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -2.9260 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 1.7201 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 3.3204 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -2.4773 -2.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 2.1098 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 -0.5250 0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 1.4290 -0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 3.3475 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.3101 -0.8166 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3180 -0.7511 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 1.1948 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.0950 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 1.9953 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -1.0686 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 2.1476 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 1.2431 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -2.1474 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 1.7353 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -1.1565 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 -2.0375 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 1.6374 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -2.4122 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 0.7991 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -4.3198 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 2.2179 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 1.1929 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -5.0603 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 2.1422 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2267 0.0162 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3592 -1.0012 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -0.5222 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 -0.6589 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 3.9215 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 3.7707 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -2.3592 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 2.6731 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -3.0597 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -4.4591 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -4.7037 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 1.6096 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 3.2583 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7852 2.1923 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -6.1314 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -4.9143 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -4.6750 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 2.7311 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 2.5149 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 1.1097 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2903 -0.0787 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4786 -2.0623 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 5940036 > 1 > 1 16 8 10 17 21 20 18 2 13 6 11 7 15 14 19 3 5 9 12 4 > 39 1 -0.2 10 -0.9 11 0.46 12 -0.12 13 -0.12 14 0.21 15 0.21 16 -0.04 17 0.62 18 0.12 19 0.71 2 -0.28 20 0.71 21 -0.15 22 -0.15 23 -0.11 24 -0.01 25 0.09 26 0.28 27 0.28 28 -0.15 3 -0.43 31 -0.15 32 -0.01 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.43 44 0.15 5 -0.57 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.28 9 -0.28 > 8.2 > 11 1 10 cation 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 14 17 18 rings 5 2 16 21 22 24 rings 5 8 25 28 31 32 rings 6 9 11 12 13 14 15 rings > 32 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 005AA34400000001 > 65.5242 > 55.892 > 10074138 170 18123736819250170522 1100329 8 18123751121444182628 11578080 2 15912475974001725836 11719270 70 18410291406958963165 13140716 1 18268147548568953424 1361 2 18408887330357391395 14178342 30 17909549458751770729 14955137 171 18196372512013321286 15927050 60 18123191469924878790 16112460 7 18338226163442557887 16728300 4 17751333137371594040 19315092 285 15867158223299550882 1979834 28 17917997131743412199 20028762 73 18342457002629535711 20739085 24 18334300829183759996 21421861 104 18192445082327564361 22956985 138 18118122459328450002 23559900 14 17840032836581245799 3004659 81 18187369783866806721 3411729 13 18409168839852186460 350125 39 18411140191101786612 4073 2 17895767321696288521 4340502 62 17749388195522280456 465052 167 18262803964796430611 5104073 3 18339649941038252377 > 611.35 12.95 4.91 1.37 17.89 4.86 -0.16 -5.77 4.88 -3.45 0.45 -1.46 0.5 -0.7 > 1327.216 > 337.9 > 2 5 10 $$$$