9486921 -OEChem-04202401293D 49 51 0 0 0 0 0 0 0999 V2000 2.0336 -0.7557 0.6104 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -0.3729 -1.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -0.0492 0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9678 1.8636 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.2044 -1.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.5333 -1.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 3.5638 0.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 0.8730 -2.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 0.0942 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 -0.3559 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -0.9606 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 -1.5767 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -1.7573 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 2.3511 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 0.2855 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 1.2008 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -0.8037 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -2.8778 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -0.9756 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -0.8902 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 0.9382 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 -3.0497 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 -2.0987 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 2.4672 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -1.1528 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.2387 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 1.3000 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 2.2402 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 0.7390 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 0.4065 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -2.0003 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 2.5122 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 2.8485 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 2.8356 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 0.0465 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -3.6256 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 -1.6079 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 1.6391 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -3.9240 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -2.2380 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 3.1843 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 2.9596 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 2.2678 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 -2.0689 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 -0.4436 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 1.4789 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 1.5339 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 4.3066 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 3.8474 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 28 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 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 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 9486921 > 0.8 > 1 27 25 7 6 22 3 15 37 33 21 28 36 12 10 26 19 9 14 35 29 8 38 32 20 16 17 24 13 4 2 34 18 5 11 23 31 30 > 38 1 -0.24 10 0.62 11 0.12 12 -0.18 13 0.03 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.34 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.42 6 -0.63 7 -0.8 8 0.3 9 0.65 > 6.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 10 11 rings 6 13 17 18 19 22 23 rings 6 15 16 20 21 25 26 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0090C24900000001 > 80.5158 > 35.529 > 10764073 3 18340482266923756732 10906281 52 17604447287805975718 12107183 9 18187087234541493702 12422481 6 17749389226314366567 12633257 1 16081665443160309955 12969540 114 13973691675899542318 13103583 49 16732995236201546961 13257819 101 17346597478053199525 1361 2 9655568630922735346 13673619 4 12901551247466842055 13911987 19 15267063683009215730 14223995 32 18195526995803404385 14251764 30 11674889896258358305 14767858 380 12967123904464644649 14951699 99 18337959020887998948 15475509 8 17896904096254778438 17980427 23 18335138738716789975 1813 80 17458619069098244302 18222031 100 17458897254151241414 18335252 98 11819284347587442306 21033648 29 18343579668393426928 21774942 28 17559964203646130961 21859007 373 18269559342604154276 22849341 161 17240205447521106836 2303208 19 13623529073619136610 23522609 53 17750538276601460828 23559900 14 17559702601535774878 23569914 2 17198211773872892408 23569943 247 17242147120716328882 23845131 108 17248619786844965460 249057 25 18115033029992749271 2838139 119 18201433649930091025 312425 54 18335132112152341282 314173 85 17530953731508104806 33382 64 12468354644049100208 3459 39 18338224978168552745 394071 54 16806445989198536132 5104073 3 17459477817169191496 513202 73 16806154442122284082 5283173 99 18201440302475392435 6058803 2 17606980656573878271 9971528 1 17896033420542340790 9981440 41 18410303510430888531 > 547.53 16.76 3.11 2.06 1.25 1.02 1.53 5.82 -9.94 5.55 -0.07 -1.86 1.29 -1.65 > 1166.552 > 306.4 > 2 5 10 $$$$