70553211 -OEChem-04252411173D 44 46 0 0 0 0 0 0 0999 V2000 1.8179 -1.8604 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.7441 -1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 2.6730 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -0.0185 0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 1.6650 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 -0.2158 -0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 0.4249 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -0.6200 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 0.5534 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 -0.0696 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -0.6556 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 0.4010 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 1.6817 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -0.1673 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -1.0027 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 0.8144 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -1.7163 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 -1.0515 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 0.7657 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 0.6401 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -0.4068 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -1.6342 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -0.4575 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1688 -1.1863 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0271 0.6990 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 2.5044 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -1.7146 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 1.6101 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 -2.6524 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -1.7972 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 1.4855 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 1.5550 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 0.1301 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.1768 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -1.4808 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 -2.4900 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5594 -0.3958 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2331 -1.0985 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0863 -1.0393 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8740 -2.2102 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1103 0.5353 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6655 0.5632 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8781 1.7401 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 -2.5798 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 44 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 20 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 70553211 > 0.8 > 1 5 13 11 9 12 3 6 7 8 10 14 4 2 > 35 1 -0.53 10 0.12 11 0.05 12 0.62 13 0.62 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.37 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.48 44 0.45 5 -0.55 6 -0.84 7 0.03 8 0.03 9 0.12 > 4 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 6 10 14 15 16 18 19 rings 6 5 7 8 9 11 13 rings 6 8 9 17 20 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 04348E7B00000001 > 110.2302 > 40.621 > 10 15 18338226155527337264 106641 1 14836114472768966063 10670039 82 16660355953389243765 10673678 19 17897742083419713700 10688039 33 18408323259623740532 11315181 36 18408046212889602633 11421498 54 16701747038299548498 11545043 162 17749398113018251849 11719270 70 18272650130162597966 11796584 16 17458349658516012762 12166972 35 17775565355366228321 12236239 1 16917067759046528796 12516196 113 18342176661148904008 12616971 3 17346593097397664853 13402501 40 18334295361785259295 13533116 47 17131836430768850894 13668630 136 18131073722914214351 13685833 64 18410014329469756827 13782708 43 18335424633811492787 13914758 101 18131073689108182073 14170010 4 18342454863598080920 14341114 176 18412829100727582544 15183329 4 18113616755229752241 15419008 47 18114174233923210413 15788980 27 17917710205973063749 18681886 176 16298672780095228581 19377110 9 16487268655370368451 200 152 17989487402817858425 21150785 3 15647058178591906358 21267235 1 18202005387845237094 21623969 137 18272937111144691046 21781051 124 16226348000927466611 221357 26 18408600348990124069 2215653 11 18334574637648933159 22224240 67 17775560949457691294 23402539 116 17167579384523116734 23536379 177 18272933808699520337 23559900 14 18334573585841109041 23569943 247 17679297464557225162 23622692 88 17775004604725757948 26918003 58 18342741831568736523 29717793 49 14562809933110769578 3004659 81 16877666772649870846 3411729 13 17096657706862993036 347723 3 14417853639834809750 3633792 109 18201436927290467271 4073 2 18114748242831407978 4340502 62 17988926686295170326 465052 167 18343023272882183990 5104073 3 18129095629119308984 542803 24 14201396088715304807 59755656 215 17821726122339531403 59755656 520 13262402176516388409 > 481.94 17.81 1.71 1.12 12.66 0.33 -0.1 -4.43 1.06 -1.3 -0.05 0.45 -0.08 1.71 > 1047.403 > 262.4 > 2 5 10 $$$$