56840770 -OEChem-05032421573D 40 42 0 0 0 0 0 0 0999 V2000 5.8467 -0.4402 2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 -0.7033 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 0.6056 -0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 -1.9064 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.0811 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.1986 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 -0.2181 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 0.3190 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -0.5738 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 0.6921 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -0.0398 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 1.7044 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 -1.5907 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 0.3561 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 0.5593 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 1.3376 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 2.2110 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -2.3841 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 -0.9400 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.1130 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 0.0904 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -0.2459 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -0.4526 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -0.6291 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.9212 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 1.7728 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 1.6090 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 2.4290 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -2.0732 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 0.4581 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 0.8161 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 1.7430 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 3.2820 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -3.4643 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5089 -0.3783 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 -1.6274 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6216 -1.5182 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 -0.0087 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -0.2849 2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 -0.7293 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 M END > 56840770 > 0.6 > 2 33 41 7 56 49 34 39 12 62 15 31 8 57 11 9 44 3 30 59 50 22 40 54 36 27 19 28 29 16 1 61 37 10 42 32 58 23 55 45 13 26 46 5 35 51 43 48 52 24 14 60 17 47 4 25 20 38 18 21 6 53 > 32 1 -0.53 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.14 2 -0.53 20 0.08 21 -0.15 22 0.08 27 0.4 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.45 4 -0.62 40 0.45 5 0.37 6 0.14 7 0.1 9 0.31 > 4 > 8 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 10 14 15 20 21 22 rings 6 4 7 8 9 13 18 rings 6 8 9 11 12 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 54 > 0363524200000002 > 74.3295 > 40.632 > 10 15 17703779350302645128 10299344 5 17967816033625634458 10319926 262 18342731948785607243 10411042 1 18051694640952985655 10638233 991 17167874079546555524 11315181 36 18259707821968098501 11405975 8 18339078293274636360 11488393 25 13769028456835885232 11524674 6 17489869345280033759 11545043 162 18130505318351930978 11578080 2 17024573505539160663 11646440 116 17775011193079152033 11796584 16 18342742914665736894 12107183 9 17684359555950822416 12166972 35 18410859883950641568 12236239 1 17822012016568414589 12390115 104 18129673989579217073 12616971 3 17458059370250221882 13533116 47 16877938313952872800 14251764 18 18186803595423615900 14848160 23 17275387607754346582 15042514 8 18194968667999437423 15183329 4 18333450941123513046 15250474 111 18188200000724020138 15348495 7 17846209016548211618 15419008 47 17489869319484135640 15537594 2 17603864490597358330 15799311 1 16877672244512410050 17844677 252 18342182193167469416 1813 80 16950568744484190542 18927931 339 18412267272636377527 19489759 90 18202283598034937753 20281389 69 18186519912522901133 21033648 29 17060327505485224472 21267235 1 18335990852376866019 21315759 40 17386007294950162563 21315763 178 17967525775551450050 220451 1 17821730537750241858 22061861 79 16917355813871095252 23081809 10 17894633655797581828 23402539 116 18343579655746187813 23522609 53 17677920974952295636 23559900 14 18271522121284251777 3004659 81 18334299777686821084 335352 9 18410856582016946893 3383291 50 18342457084492318563 351380 3 17603580829308129600 3545911 37 18272373057315719327 4073 2 18042128824949204018 4214541 1 18411702092756185365 44062 13 18270964656009231655 5104073 3 18267871751459595257 5385378 56 18127986221623443523 542803 24 17603588529831134788 559249 180 18409166597483417711 573450 72 18335134314942692058 59755656 215 18343305833784065686 59755656 520 17168144563955150043 7226269 152 18131071511111545657 9965369 4 18409165476544289939 9981440 41 18410017615943236651 9995097 60 18060140929255345686 > 431.05 18.6 1.8 1.06 12.79 0.24 -0.16 0.91 -1.44 -3.21 0.03 2.25 0 -0.47 > 941.462 > 234.2 > 2 5 10 $$$$