70690524 -OEChem-03292409503D 47 50 0 0 0 0 0 0 0999 V2000 -4.9353 0.6356 0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -2.5716 -0.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 1.5931 0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -2.6009 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 6.4096 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.5423 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 0.2543 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -2.0018 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.3658 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -1.7583 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -0.3390 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -1.6129 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 2.6040 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 0.4109 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -2.2916 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -3.9944 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 0.7437 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 3.9989 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -0.1472 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.8255 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -1.4972 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 0.5354 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 5.1024 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -0.7383 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 -0.0009 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 1.8654 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 2.4382 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 2.5427 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.4760 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 -3.3453 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -4.1440 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -4.4955 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 -4.5068 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 1.7337 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 4.0547 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.1610 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -2.8103 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -2.0005 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 1.3710 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 5.0712 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 4.9543 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 -0.8775 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 6.5687 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 7.1367 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 -0.4035 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3615 -0.7586 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 0.7688 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 70690524 > 0.8 > 1 4 9 2 5 7 6 8 3 > 34 1 -0.36 10 0.1 11 0.03 12 0.18 13 0.37 14 -0.15 15 -0.15 16 0.37 17 -0.15 19 0.08 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 -0.15 25 0.28 26 0.4 29 0.15 3 -0.87 30 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 42 0.15 43 0.36 44 0.36 5 -0.99 6 -0.01 7 0.07 8 0.49 9 0.03 > 5 > 10 1 1 acceptor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 3 2 4 8 cation 5 4 6 8 11 12 rings 6 11 12 17 20 22 24 rings 6 2 6 7 8 9 10 rings 6 9 10 14 15 19 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436A6DC00000001 > 99.1346 > 50.964 > 10967382 1 18412825776602581346 1100329 8 18339363096866572235 12403259 226 18342734071222170178 12788726 201 18116148874943165896 13004483 165 18336537223281946658 13140716 1 17689158232817108587 138480 1 14951806847517979140 14790565 3 18341338811856056289 14955137 171 18336278911047980635 15081414 286 18412271618726237589 15196674 1 18341893017124609698 15439362 3 18193832876403370357 15664445 248 18269574873812870276 1601671 61 18412262848033936075 16087824 20 18337955563655505909 18681886 176 18340481261774984171 18785283 64 18119537776075622777 19591789 44 18412260631878608802 20600515 1 18271534160098324092 20642791 105 17978498738340606674 20642791 178 17831579043763179328 20642791 239 18048620371395981972 20739085 24 18196400076844096827 21033648 29 17917419982053572235 21267235 1 18341621390502647011 21285901 2 18058738987658532862 21421861 104 17972880254701792954 21641784 216 18264507099929152180 22113638 7 18340203097811499949 23366157 5 17756978279171352288 23402539 116 18272926133208477190 23558518 356 17684379355908130136 23559900 14 18199462336775573073 23845131 108 17255114545715751124 24771293 8 18200865283732830760 266924 87 18050561837951458503 3178227 256 18339093657253661643 335352 9 18342176648834273254 34934 24 18411414025063119898 350125 39 18196373620236287450 5104073 3 18412824711313828626 59554788 170 18268996392941058662 653340 110 18123464978038449040 9777508 108 17834671591661452928 > 488.69 9.29 6.11 0.71 4.01 12.66 0.03 -3.73 -1.22 -1.21 1.83 -0.02 0.15 -0.15 > 1069.341 > 265.4 > 2 5 10 $$$$