5311067 -OEChem-04262410333D 56 59 0 1 0 0 0 0 0999 V2000 1.2304 -0.0726 -1.3080 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -2.1285 1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 0.1280 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -2.3523 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -0.1120 -1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -0.1314 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0090 1.0832 -0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3689 0.9395 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0865 -0.3237 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1834 0.3604 -0.5413 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8912 2.2766 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 -1.3619 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 1.8570 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1857 -1.5948 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 -0.4849 0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2061 2.2118 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 -0.3858 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 2.0698 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 0.8433 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -0.4155 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 2.7110 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -0.8045 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 -1.6327 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 0.9567 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -1.8916 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 -1.5259 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -0.2194 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 1.1682 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 0.8184 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 0.2841 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 2.4442 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 3.2001 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -1.2380 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -2.2672 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 2.0119 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -2.3690 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 3.0661 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 2.4506 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -0.4305 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.3961 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -1.3349 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 2.0041 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 2.9792 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 3.7623 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 2.6511 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 2.3842 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -0.6694 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -0.1629 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -1.8427 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -2.6266 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -2.9473 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 1.9153 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 -2.4603 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 -2.0751 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -2.3910 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 -1.8999 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 56 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 M END > 5311067 > 0.8 > 1 2 > 22 1 -0.34 10 0.06 14 0.28 15 0.28 18 0.14 19 -0.28 2 -0.68 20 0.45 23 -0.29 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.57 4 -0.68 5 -0.57 50 0.15 51 0.4 52 0.15 55 0.15 56 0.4 9 0.34 > 3.4 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 11 13 rings 6 15 19 23 24 26 27 rings 6 6 7 8 9 12 14 rings 6 8 9 15 16 18 19 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 12 > 00510A5B00000001 > 87.3193 > 50.853 > 10366900 7 18113337539405845753 10498660 4 18262514793254260284 10863032 1 18339073787695550800 11961588 58 17603872264535467644 12011746 2 18408609166705305628 12236239 1 17822294548038319910 12403259 226 18341887493975872273 12403259 415 18412258424260273865 12422481 6 9223237334233555340 12788726 201 18333724741489830683 12916754 54 18202002148822704337 13140716 1 17544741791424086121 13224815 77 18334573521163190633 13944108 23 16388440933767255813 14787075 74 18336264630054816067 15142383 8 15051464772966667067 15163728 17 16010134407838990599 15196674 1 18411979135305534480 15238133 3 18042112164528807552 15375358 24 10881400924192904825 16752209 62 18335416867924591234 16945 1 18272079513839616224 17349148 13 17748824116329868771 17492 89 18412818075779168567 18186145 218 18272082781919578689 18608769 82 18189345717446066011 19591789 44 18413384345752352415 19862831 5 18339925922519344416 200 152 17418375787542294057 20028762 73 17988919015689886655 20691752 17 17458623389176058160 20871999 31 18408328769907707092 21033648 29 18408597059024245512 21267235 1 18341618170152511063 21857420 4 15473889688500544271 221357 26 18341892995775854125 22182313 1 18270098210702749337 22393880 68 18337102389169551725 23522609 53 18055387770490743193 23557571 272 18202286875216330085 23559900 14 18271802436519299208 2871803 45 18336816581092792879 296302 2 14779552292101359992 350125 39 18410296878811010985 46194498 28 18131075978251696668 465052 167 17632303388824885142 474 4 17023479637282049068 5104073 3 18272364252675019825 59755656 215 18412826859229297687 7495541 125 17561080332465087402 9709674 26 18337952397593819035 > 524.9 11.18 2.58 1.34 0.29 0.57 -0.31 -2.37 4.49 1.93 0.17 -0.73 -0.16 0.32 > 1136.747 > 289 > 2 5 10 $$$$