11687 -OEChem-04232407113D 55 58 0 1 0 0 0 0 0999 V2000 -3.2502 0.0934 1.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -2.1941 0.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 2.1836 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3754 -0.1252 1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 0.4752 -0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1605 -0.8208 0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2558 -0.7857 -0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0350 0.4119 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3224 0.0640 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2155 1.6293 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 0.5110 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1078 -1.9430 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.7418 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -1.3833 -0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0055 -2.0974 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 0.7933 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 -0.8619 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -2.0465 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 1.5509 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 0.9596 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 0.9803 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.4784 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 -1.0545 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 0.0845 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 0.3553 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -0.9342 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -0.6601 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 0.1960 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 1.4829 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 2.5838 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -2.1515 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -2.8713 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 2.1020 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 2.5196 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -1.4301 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -2.9376 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -2.2997 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 0.8516 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 0.0428 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 1.7620 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -1.9884 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -2.9909 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 1.3895 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 2.5707 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.8950 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.3437 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.9992 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 1.0181 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 2.1659 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 1.7634 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 -2.0433 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -2.1471 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -0.2070 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -0.2783 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 1.1509 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 48 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 21 2 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 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 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 11687 > 0.6 > 1 2 > 17 1 -0.68 11 0.14 14 0.28 17 -0.28 18 0.14 2 -0.68 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.06 3 -0.57 4 -0.57 48 0.4 51 0.15 52 0.4 9 0.34 > 2.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 12 14 rings 6 11 17 19 22 23 24 rings 6 5 6 7 8 10 13 rings 6 7 8 11 15 17 18 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 00002DA700000001 > 84.1906 > 50.857 > 10 15 18409725192957166832 10062212 137 18408881871237692951 11132069 177 18410017632320687079 11578080 2 16953082120881274478 12236239 1 18113336436316759360 12403259 415 18201717418561645664 12403814 3 17894911832592661981 12507557 5 18343301482950325289 12633257 1 17095243639702206778 12788726 201 17489599939135258896 13140716 1 18268991058412224888 13214271 11 18343299275685236263 13224815 77 18341338859047760470 13583140 156 18060697316651589297 13675066 3 18334018293418393192 14341114 176 18411702050397174242 14790565 3 18050292763126515412 15163728 17 14475580113786179731 15196674 1 18411982481222084678 15375358 24 18341896272756617319 15788980 27 17894632569149620456 17349148 13 18186804703535578192 1813 80 17095245800265903710 19141452 34 18408886252431148695 200 152 18060695096348669735 20715895 44 18191864522766175501 21033648 29 18263060189850675892 21267235 1 18411709789337703191 21421861 104 18042678404379757050 21452121 103 18343018848786248494 21859007 373 17533767205332601005 22182313 1 18116710716546962172 23402539 116 18334570256987967606 23559900 14 18198063582187379390 26918003 58 18410571782012771400 296302 2 17704069599254034334 3004659 81 18260835890875454932 335352 9 18412263900211129692 34797466 226 14764344981021563488 34934 24 18342452612919095255 350125 39 18409730698408868709 3545911 37 18413109441832706276 3633792 109 18200026223781165213 3680242 22 18337391513804731426 392239 28 18272374195677167162 4073 2 18114466742580674858 4214541 1 18410291415037428713 4340502 62 18342740706334732151 5104073 3 18411703175098539674 59755656 215 18341336591922434406 633830 44 17095529516851662229 67856867 119 18188212134169934348 9709674 26 18270968929454082167 > 491.01 11.81 2.19 1.15 2.86 0.49 0.23 -1.34 -3.05 -0.49 0.07 0.11 -0.15 0.42 > 1058.544 > 266.8 > 2 5 10 $$$$