71535505 -OEChem-04262401423D 50 51 0 0 0 0 0 0 0999 V2000 -5.3102 -0.9266 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 -0.8494 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -2.4303 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 1.7539 0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 1.9802 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3909 0.1943 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 0.6580 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7118 -0.4860 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6452 -1.3747 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 -0.7111 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5591 -1.4493 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 0.8706 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 0.6761 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -0.3486 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -1.1478 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 0.9630 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -0.6355 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.4753 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9899 0.1794 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.2178 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.9172 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 0.4791 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 0.3319 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 1.0649 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -0.6814 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -3.4454 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9718 1.7245 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6624 1.2139 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 1.3597 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4971 -1.0774 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7227 -0.0777 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5173 -1.9742 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 -2.1037 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -1.2816 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 2.4994 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 -0.9048 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 2.3037 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 2.0032 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -0.6061 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -0.7543 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 2.1511 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0358 -1.1312 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 0.3813 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -1.1860 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 -4.4089 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -3.4779 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -3.2733 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8059 2.3987 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 0.7150 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 2.0690 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 12 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 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 71535505 > 1 > 1 23 8 11 20 24 4 17 7 19 2 21 6 5 16 3 12 25 18 13 14 15 10 22 9 > 37 1 -0.57 10 0.62 11 -0.14 12 0.62 13 0.03 14 0.08 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.42 7 0.3 8 0.14 9 -0.29 > 8.6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 14 15 16 17 18 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 04438B9100000001 > 99.1022 > 35.533 > 10 15 18335135440372258488 10299344 5 17060337431201994461 11315181 36 17168147854348484749 12089408 11 15285352921309311165 13073987 5 18271525308012861137 13533116 47 18130784530439895994 13685833 64 18408887334319951541 13885169 127 18260547806429723149 14251757 52 14548729651840853376 14251764 18 16343985823413794449 14400156 188 18264200324350192362 14461889 52 18333447664532887186 14849402 71 16845005835777058745 15183329 4 16773794797014725409 15328684 2 16199879349684891947 15352257 5 18334579040375923243 15419008 91 18041542711721275989 15510794 2 18335136484280939301 18335252 98 18408888446943295452 19841028 212 18262236599801661610 20105231 36 18060146406219896174 21130935 74 18340207388842823459 21150785 3 15936413346601483756 21267235 1 18130792223048349660 21623969 137 18343871000320400383 22899556 105 17341557159410523486 3383291 50 17967818284304939211 4073 2 18336546114001542130 44880568 143 17676487220564311173 5104073 3 18200594683787335088 5758199 1 15123793994133057429 58083652 198 16917055669305084697 6441014 3 17184183943145091386 > 521.32 32.29 2.21 1.25 29.52 1.51 0.59 7.52 4.62 -3.56 0.2 -0.24 -0.17 3.88 > 1085.749 > 295.5 > 2 5 10 $$$$