56023544 -OEChem-04202401043D 45 48 0 0 0 0 0 0 0999 V2000 -7.2977 -1.2366 -1.5058 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -0.5865 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 1.9457 1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 1.1218 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.4652 -0.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 0.3530 -0.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -0.7537 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 1.4919 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 1.8568 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 -0.1761 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 0.8112 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -0.9614 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 0.4361 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 0.7269 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.4727 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.1705 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.1324 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 1.8302 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 1.0109 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8551 -0.4162 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 1.0758 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -1.9811 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5142 -1.4357 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8437 -2.2026 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 -0.4852 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6893 -1.6169 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1979 -1.9906 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1962 -2.0585 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 2.9212 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 1.7524 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 1.4936 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -0.0645 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 2.9652 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -0.6639 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 2.3993 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -0.2918 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3892 0.1718 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 -2.5717 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5636 -1.6317 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3809 -2.9867 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 0.4043 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0271 -2.6486 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2110 -2.4622 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2197 -1.2213 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5476 -2.8371 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 41 1 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 22 2 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 56023544 > 0.8 > 1 69 3 36 40 37 8 47 66 74 15 70 62 2 26 38 55 22 71 56 53 46 61 76 64 50 58 54 73 52 19 43 57 23 49 34 18 68 17 44 75 41 5 7 72 12 14 25 24 28 67 33 10 4 42 6 16 59 9 30 45 29 35 32 65 31 60 48 39 11 51 20 63 27 21 13 > 39 1 -0.08 11 0.12 12 0.14 13 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.71 2 -0.28 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 0.44 26 0.05 27 -0.11 28 0.18 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 5 -0.55 6 -0.49 7 -0.57 8 -0.14 9 0.2 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 25 26 27 rings 5 2 10 12 13 14 rings 6 10 12 20 22 23 24 rings 6 8 11 15 16 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0356D9F800000001 > 59.6082 > 45.775 > 10 15 13110968626266518055 10533779 1 13613699363428891955 11181472 205 11383841480837787202 11408170 108 18272934925998328783 11456790 92 15410894076252193634 11475781 23 9511463346498203272 11578821 258 10230881493309203226 11607047 74 17898297361717701076 11761917 87 17703238308566587358 11763389 116 18041003933722581515 125118 31 10519691316245809690 12838862 33 12613040513831640438 13530399 1 12822997773841586434 13668630 136 17821726152572756469 13673619 4 18408037416121782516 13685833 64 18130501939056706996 13782708 43 18335977597353702533 14028597 1 15841556236675022854 14178184 131 18270398416644241903 14202775 3 18337953369491953954 14251764 18 17275099552645301404 14344974 204 18270398438087547183 14344974 52 8502366725481505495 14429380 56 13334743436259987038 14556957 393 15357984404123383183 14729087 3 10519985972012518829 14849402 71 16772941657158744128 15183329 4 13695857143929372805 15347590 135 16845580798812015211 15352257 5 18410572864598068838 15510794 2 18411692171307898245 15510800 12 18187657915969376419 15979999 66 16008748030375412541 16991971 28 17530687627665225061 16992779 147 16700594922139211584 16993089 31 18337107873943301982 16994733 274 10664101142834607319 1754911 235 12829205564234638306 1768 4 9295293876774668471 1818759 1 18113905965906974811 18335252 98 18412544332344470640 18608769 82 18411976958237273910 18643901 69 17967813839060928741 20105231 36 17917715678526635062 2026 5 18334857165204621634 21095123 293 13110960955075587834 21150785 3 15068620483159917949 21267235 1 18060416881790421284 21424621 283 11455897966246736525 21756936 100 13039183715692557133 21781051 124 18411147943649813398 21781055 127 14907913708198784272 21867018 265 12901839354674925033 22288116 15 14273741781107714537 23389318 12 17095530608448641150 23559900 14 13479433672642418916 23569943 247 17686620140007174666 23576562 1 12541278713627378891 2747138 104 18411133640912871241 3178227 256 17775849021139768972 3383291 50 18408323311137033075 3711267 37 11887672917972854930 4169191 19 11025790977828795471 4339292 15 18041271114841427190 437795 150 16154002347749192419 44880568 143 17676200251934103853 504579 68 15285359505087669308 5104073 3 17059510525907686301 5283384 27 8718826487644069528 5385378 56 14549026455260801884 563151 97 13335281024188919501 58083652 198 16702004388666555961 5937810 71 11386633102280527623 636775 8 18334863792607548046 9953998 17 16917068872150089791 9995097 26 18187088368855978196 999808 66 18342455941729551527 > 547.53 30.65 2.36 1.5 3.77 0.24 0.22 27.69 5.99 1.24 0.16 2.01 0.4 2.85 > 1188.153 > 300.3 > 2 5 10 $$$$