49789884 -OEChem-04232414573D 46 49 0 1 0 0 0 0 0999 V2000 -0.7935 2.6935 0.2765 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.1150 0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 -1.1671 -2.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 1.1091 -2.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 -2.4756 -0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -0.4800 3.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 0.9203 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 -1.0668 0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 0.1900 -0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 -1.8446 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -3.3365 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 -2.4765 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -0.4197 -1.4573 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0634 0.1226 -1.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7460 -1.2954 -0.2296 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7283 0.7729 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3730 -0.5271 1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2828 1.0802 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 -1.3575 2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 0.2888 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 0.8104 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 2.1884 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 0.9394 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 0.1812 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 2.9562 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 2.3089 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -1.4548 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -3.9226 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -3.8173 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -2.3808 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 -2.4826 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 0.4172 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -0.6833 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 -1.6199 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 1.6823 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 0.3753 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -1.5393 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -1.9359 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -2.0335 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 -1.5066 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 1.8296 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 -2.2340 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.8833 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 4.0256 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -1.0302 4.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 2.9028 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 18 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 M END > 49789884 > 0.8 > 1 3 14 19 7 10 8 13 15 6 12 11 16 17 2 18 4 9 5 > 39 1 -0.08 10 0.05 11 -0.2 12 -0.2 13 0.28 14 0.28 15 0.28 16 0.46 17 0.28 18 0.2 19 0.28 2 -0.56 20 0.54 21 0.23 22 0.04 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.1 29 0.1 3 -0.68 30 0.1 31 0.1 37 0.37 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.4 46 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.58 9 -0.57 > 6.8 > 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 9 18 21 22 rings 6 2 13 14 15 16 17 rings 6 21 22 23 24 25 26 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BBBC00000001 > 64.0808 > 76.218 > 10 15 13254786954460863282 10319926 262 14836411324097543388 10622 236 17414407766258566207 10912923 1 17489591220119213968 11089746 13 13334730267621154196 11135926 11 18266180715983599780 11796584 16 17603857910422572504 12236239 1 17489028296610790525 12342043 65 17677912299412957825 12403259 118 13398618464120116128 12422481 6 17131561535412512612 12760667 363 18341891857799268766 13103583 49 17774733025184950513 13782708 43 18113335327540269346 13911852 28 18342172207879838750 13941219 33 18337121115754288539 13955234 65 18127968822927654016 14251764 75 8646190594062564534 14950920 106 16415183590499861546 15188451 53 16630230489997207919 17349148 13 17775003518125366580 17870717 6 17313100843812957175 1813 80 18201170926369554052 18927931 339 18341616953821821534 19377110 9 16988274417000176984 193927 3 18335704906181022752 20028762 73 17989478615974895158 20691028 202 10665227016671713231 21033650 10 16226324790481489564 21682296 61 18412264999907763158 22061861 79 18259980470607557686 22393880 68 17822559534814896704 2303208 19 17822299002077817578 23522609 53 17701847542295479744 23559900 14 17676761058693088053 23569914 152 17616778103935603023 25122255 55 18334013882698373058 25269216 80 15213599900387059547 312425 54 17561363976542818274 314194 84 18341893004829817448 3146122 67 17906177248549171298 34797466 226 16877944991951979788 46194498 28 17168716352877400476 465052 167 18273216396394566302 50009960 94 17900801779641043930 5104073 3 17632579382937977568 6431902 208 18338515232126935730 7970288 3 18341607135754040134 > 493.74 15.55 3.23 1.88 12.7 0.14 -0.43 14.54 -0.2 4.35 -0.2 -4.91 0.76 0.72 > 1049.028 > 276.9 > 2 5 10 $$$$