67502290 -OEChem-03282403573D 53 55 0 0 0 0 0 0 0999 V2000 -6.4086 0.4489 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1658 0.5115 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -3.5641 0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -0.1888 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 0.5644 0.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -1.6631 0.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -3.3422 -1.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.6893 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 1.2187 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 1.4475 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 -2.0542 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 0.1893 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 -0.3433 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.5356 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -2.4864 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 1.6764 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 1.4327 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 -0.5493 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 1.5919 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 0.4783 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 -0.5779 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 1.5634 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -3.0238 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2562 1.8906 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 1.6469 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 1.8758 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 1.1160 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6558 0.4304 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4251 -0.1363 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 1.6144 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.7933 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 -0.8466 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 1.2621 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 1.3961 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -3.5393 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 1.6883 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 1.2533 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 -1.3834 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 2.4463 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -1.4225 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 2.4179 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 2.0683 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 1.6348 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9531 1.0795 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4016 2.1576 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2128 2.0423 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3497 0.9169 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5467 -0.6252 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -2.9169 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -4.0162 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3325 -1.2003 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1604 0.3355 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7700 -0.0395 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 16 24 1 0 0 0 0 16 36 1 0 0 0 0 17 25 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 67502290 > 1 > 1 32 21 50 14 11 40 49 20 47 24 43 25 22 42 6 12 33 37 18 51 48 19 23 17 39 15 38 28 34 4 10 35 29 16 46 8 26 44 9 52 13 3 27 36 41 2 7 5 30 31 45 > 44 1 -0.36 10 -0.14 11 0.09 12 -0.15 13 0.41 14 0.1 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.57 32 0.4 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 49 0.37 5 -0.6 50 0.37 6 -0.62 7 -0.8 8 0.1 9 0.51 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 donor 3 5 6 13 cation 6 10 16 17 24 25 26 rings 6 14 18 19 20 21 22 rings 6 6 8 11 12 13 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 040600D200000001 > 117.534 > 55.825 > 10 15 17458064884624577609 10165383 225 18409166636876861460 10411042 1 17833268624316854146 10595046 47 18271244920168980025 10666366 153 11959734837785654369 12342043 65 13119373268023584704 12592606 108 9439401320418275953 13150687 139 18202573882285173798 13540713 4 18190486955198704570 13540713 5 17771922536357737544 14117953 113 18334585655190140156 14118638 360 18271528607059350193 14142895 15 18409166640939285151 15183329 4 16702031867998631628 15961568 22 18113338600569444188 18335252 98 18408610288462137451 20157964 124 18335984190481910290 20554085 129 18059846291200756010 21033648 29 17095521739045853655 21049683 271 18342736339229517353 21792934 111 11530480047904451063 23522609 53 17773616965855772937 24771293 8 18113902642035324221 3411729 13 18333732408391660210 4073 2 18259990383666870947 4149490 64 18260831475164551571 45377200 153 15912756306976040439 5385378 56 18335420150218660594 5758199 1 18412266146542627680 6058803 2 17697606493981068209 6327066 14 18336271258007226260 > 559.27 28.83 3.02 1.1 43.97 3.49 -0.27 -19.23 -8.24 -6.39 -0.18 -0.78 -0.18 -1.06 > 1191.954 > 309.4 > 2 5 10 $$$$