49778889 -OEChem-05062416463D 60 64 0 0 0 0 0 0 0999 V2000 2.8499 4.4700 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -5.3617 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 0.2921 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5884 1.1333 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -0.7283 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -2.1157 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -4.3439 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -0.5239 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 1.7104 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2508 -0.2955 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6475 1.8671 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -0.0979 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9626 1.3349 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -1.3537 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 0.7692 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.8752 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.2863 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -1.7422 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 0.3805 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 -0.3484 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -2.0438 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -2.6848 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 0.0514 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -3.0430 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 1.4871 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -0.8231 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 2.2950 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 2.0657 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 3.6817 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 3.4523 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 4.2604 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -5.3959 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 3.8122 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -0.2604 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -1.5939 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 2.2007 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 2.2203 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 -0.7164 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 -0.8446 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8957 2.9355 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7133 1.5159 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6674 0.8167 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1171 0.9722 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2263 2.3978 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 -2.0354 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 1.7457 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 -2.7164 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 1.0745 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 0.7042 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -3.3568 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -0.5925 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -4.5444 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 1.8005 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 1.4518 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 3.9030 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 5.3399 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -6.3477 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 3.1703 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 3.2720 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 4.5903 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 33 1 0 0 0 0 2 32 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 32 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 19 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 49778889 > 1 > 1 16 9 12 17 18 15 3 19 4 6 11 10 7 8 13 2 14 5 > 46 1 -0.36 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.03 17 -0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.14 22 -0.15 23 -0.2 24 0.15 25 0.05 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.84 30 -0.15 31 -0.15 32 0.57 33 0.28 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.06 6 -0.57 7 -0.54 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 21 cation 5 5 6 21 23 26 rings 6 12 14 15 16 18 19 rings 6 25 27 28 29 30 31 rings 6 3 4 8 9 10 11 rings 6 5 17 20 21 22 24 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F790C900000001 > 121.2768 > 55.939 > 10162869 55 18340473531002435671 10165383 225 18188779465464790572 10411042 1 17832424198959421522 10673678 19 18336836380470242293 10835480 77 18334294245942919485 11135609 127 18411693314043758829 11331351 85 17985818230154653958 11374522 174 18042985330926911085 11505856 67 17252041917800904780 1200032 147 17459759310133653092 12925494 130 18337670931634525121 13878862 14 18336528474291562669 13944108 23 18336552612313799036 14068700 686 18192153905009922931 14675020 138 18271230725334040600 14790565 3 18338518671973857231 14931854 50 18129681801798252388 15183329 4 17775012306098699561 15322687 12 18341614875496065336 15351339 4 18272939323406686120 15400415 2 18408887373697655359 15439362 3 18265900332070812308 15484559 13 18272377481649135966 15890870 6 18409452526964174404 16120349 18 18409726241314276173 18681886 176 18271520897719972562 19053607 189 18120087540200760384 19301679 30 17686327682667680450 19319366 153 18342173384115497262 19427546 62 18335423490743770382 21033648 29 18194962083128952480 21049683 118 17968362563375947195 21133410 127 17968092070811013108 21133410 62 18193010419686970216 21344244 78 18051395293873389762 22122407 14 18342750585419247233 23559900 14 18412256212188410970 23845131 108 18263927803177221074 249057 3 18343865498520184654 255183 451 17912088244144334078 3178227 256 18261388928255801810 3534868 343 18057892333756145355 354706 132 17905615754610282148 397830 11 17822589299718999865 4073 2 18186527618432799547 4144715 1 18041854917916138033 44317340 157 18411412917567810021 44555599 121 18199757960266730561 5109719 28 18338245950498724555 57676310 167 17630593739240990928 6695519 79 18124056747370205067 6697151 62 17683776862534414191 9777508 108 17834960046365694794 9849439 229 18195519518518172808 > 642.48 17.75 6.71 1.13 45.59 3.97 0.32 -13.73 -3.14 -11.84 1.49 -1.19 -1.49 -0.03 > 1413.393 > 348.1 > 2 5 10 $$$$