3239273 -OEChem-04242417273D 51 55 0 0 0 0 0 0 0999 V2000 4.7037 -1.6613 -0.7461 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.4991 0.1017 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 3.0387 -1.6767 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 -1.3849 -2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 -2.8491 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -2.4119 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2296 1.1643 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -1.5841 -0.4998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -0.0939 0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 1.4069 -1.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 -1.0773 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 3.3468 -0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -0.8846 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -0.7399 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.9592 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.4867 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.6850 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -1.2384 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -0.2616 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 1.0323 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -0.4268 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -0.0576 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 2.1759 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 0.6456 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 1.9648 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 0.7774 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.6139 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8580 1.3978 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6268 -1.4103 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9954 0.5868 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8836 -0.7992 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2776 2.5893 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 0.0676 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -1.6504 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 0.0825 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -2.0073 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.9497 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.4785 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -0.4490 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 -2.5063 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 -0.7528 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 0.8196 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 -1.4075 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 0.4372 3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4025 2.7656 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 2.4808 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 -2.4940 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7759 -1.4197 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8096 3.0062 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3340 2.8762 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8602 3.0101 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 6 18 2 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 42 1 0 0 0 0 10 20 2 0 0 0 0 11 22 2 0 0 0 0 11 27 1 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 3239273 > 1 > 1 145 146 130 143 102 16 108 134 28 129 100 82 147 137 43 105 144 68 56 123 19 72 75 106 49 94 80 3 50 131 5 111 42 97 64 83 89 63 152 67 128 120 37 34 139 150 44 31 132 61 114 104 88 73 30 25 52 148 119 85 55 24 66 110 136 99 38 122 107 2 149 36 117 70 74 22 20 35 93 98 4 18 86 121 58 59 71 69 7 140 51 26 151 39 13 81 17 118 109 135 33 27 65 14 113 21 124 6 57 87 29 60 95 91 47 9 84 54 115 133 46 77 15 78 48 141 126 103 142 79 125 116 53 40 90 92 11 138 23 101 8 96 62 41 127 112 32 45 76 12 10 > 37 1 1.45 10 -0.51 11 -0.57 12 -0.51 13 0.06 16 0.36 17 0.36 18 0.57 19 -0.01 2 -0.08 20 0.29 21 -0.15 22 0.44 23 0.29 24 -0.15 25 -0.15 26 0.04 27 0.23 28 -0.15 29 -0.15 3 0.44 30 0.08 31 -0.15 32 0.28 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.57 7 -0.36 8 -0.85 9 -0.49 > 7.2 > 12 1 10 acceptor 1 12 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 11 22 26 27 rings 5 3 10 12 20 23 rings 6 19 20 21 23 24 25 rings 6 26 27 28 29 30 31 rings 6 8 13 14 15 16 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00316D6900000001 > 74.9716 > 61.106 > 10 15 17822010938446980435 10673678 19 18201442505999563966 11007060 377 18334582348128411419 11135609 127 18060411435434020050 11211813 74 18341611487114943681 11315181 36 17775566426252715219 11607047 191 17202179985838784226 11991303 11 17131828802748678775 125118 31 18410293605782109489 12522641 24 18260540083841317770 12539765 74 18272658922403738935 12664476 115 18409166585199870364 13782708 43 11602815822151607171 14216079 64 9151175350775896153 14251757 52 18411135827578329753 14537116 161 17846778507362856624 14565420 104 18040711472266460922 15183329 4 18342463663812309161 15392192 104 14851902347568671219 15554971 5 18131626765126916459 15840311 113 18334577919257090367 16096371 109 16877937218319371114 1754908 1 16515692152420191313 1818759 1 11743831496540971701 19301679 30 8790893968881920406 20157964 124 18342459244702034638 20567600 234 18260264187546517172 20578428 11 8502359063223628258 20691028 202 18411699868421945001 20721686 146 18057879351131229296 21641784 216 16271940289348525274 21792934 111 18336539421967540000 24771293 8 18114741645772009061 25269216 80 15912469363825785029 3044373 193 18343024376356294414 34797466 226 18060144232032637222 3552219 110 17846509115236783169 3711267 37 18270688563639724569 3918712 181 18339641238854651296 4073 2 18187089481638266731 4093350 32 17989771085745363278 44249763 50 17631440336315823150 44317340 157 18202561770044816974 444735 82 18409169913420158117 445580 167 18272080630937386199 4625314 4 18342740693830106335 4760202 170 18272078384786398521 5109719 28 18335148634390180561 5265222 85 18271806852748402151 5372103 7 16270504448318812504 59682541 52 17203334386156812406 60111433 81 17914328237515325088 68570916 9 18338510936859154399 86090 222 13985210035469615176 > 621.71 28.09 3.07 1.48 51.23 1.38 -0.13 16.71 -2.26 -3.7 0.41 -4.21 0.35 0.18 > 1320.806 > 347.7 > 2 5 10 $$$$