49787120 -OEChem-04242422233D 40 42 0 0 0 0 0 0 0999 V2000 -3.8163 -0.9470 -0.4321 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 1.0379 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 1.0723 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.2957 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.1593 -0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 0.3789 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2656 -2.0277 -0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 -2.4862 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 0.6545 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 0.5537 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 0.3966 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 0.9342 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.5222 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 0.1954 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 1.1591 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 -0.0640 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -0.8288 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 -0.8552 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 1.4638 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 -0.5847 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 0.4111 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 1.7077 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1553 0.6836 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2818 -0.7175 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 1.7592 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 -1.9216 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 -1.6339 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 1.4383 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 0.5296 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 0.0964 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 1.4631 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -1.8177 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 2.2769 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 2.6944 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 0.8892 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3620 -0.6727 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7886 1.8958 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3709 2.5521 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7056 1.8758 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1482 -2.8628 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 21 2 0 0 0 0 7 18 2 0 0 0 0 7 26 1 0 0 0 0 8 27 3 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 49787120 > 1.4 > 1 43 60 31 51 65 37 26 59 45 46 61 27 41 53 39 14 68 15 54 32 47 44 67 50 63 24 48 38 66 13 22 33 40 17 56 62 16 3 28 23 34 55 42 49 7 36 18 21 12 57 69 25 10 30 29 5 52 64 35 11 6 19 8 58 20 2 9 4 > 35 1 -0.33 10 0.37 11 -0.14 12 0.09 13 0.54 14 0.09 15 -0.07 16 0.63 17 -0.15 18 0.72 19 -0.15 2 -0.15 20 0.07 21 0.17 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.16 27 0.48 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.62 7 -0.62 8 -0.56 9 -0.06 > 6 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 6 7 18 cation 6 14 17 19 20 22 23 rings 6 2 9 11 12 13 15 rings 6 6 7 18 21 24 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02F7B0F000000001 > 66.6667 > 45.674 > 10 15 10737285745102602937 10066227 49 18336547127603670738 10299344 5 18411420626712021503 106641 1 13038898941436735367 10674148 151 18334009493046241475 11315181 36 18059862783717040009 11524674 6 16558751248061285023 11719270 70 18202846548073242862 11991303 11 14346085255782872881 12082328 90 18334011710024852023 12838862 33 16271918282094290429 13150687 139 17095244704981334306 13177829 20 10231756686724516841 13540713 4 14547360630224670224 13540713 5 16445011021690108057 13673619 4 17132397228674573681 13885169 127 18412545393048528917 14251764 18 18272653467641570695 14617042 71 11023528226229210098 15183329 4 18040712572020317555 15198563 99 16298658396101919799 15706992 2 9078830831004907015 18006028 8 16630529540043598441 18603816 31 17988633138888396071 18681886 176 18336541733535814073 19841028 212 18269274565447400538 20105231 36 18261679277236586539 21150785 3 18187365454529294393 21267235 1 16128666249596654984 21315763 28 18409167705521917093 21344244 246 18041839494425620778 21521239 73 18113899360484683034 21792934 111 15339115723844340848 21792961 116 17346604023588847788 22224240 67 12895072916049774381 22956985 138 17342959044692525158 232437 2 18410576193624789863 23559900 14 18200587137735582705 23569917 315 18130516236935310206 23576562 1 14707790535474636407 249057 3 15213025972148907134 2838139 119 12035725457366773223 3004659 81 18411415146434082545 3178227 256 16702023105695531735 4098825 35 18261390018807794677 4107672 100 18410007729165488621 4325135 7 18342460348445047140 439807 62 18343865519625580274 5283156 175 18413671292670171130 59682541 35 12823292416549078999 6081469 158 15791728578050335366 6126387 218 14117520914212393371 9663363 56 16271922697188892689 9962374 69 16056586708317970965 > 521.08 28.61 1.88 1.13 13.08 0.64 0.69 9.93 -6.1 -0.66 -0.25 -0.28 -0.23 -1.09 > 1111.69 > 289.6 > 2 5 10 $$$$