46255267 -OEChem-03282405593D 51 52 0 1 0 0 0 0 0999 V2000 -1.5343 -0.0336 -0.7306 S 0 0 1 0 0 0 0 0 0 0 0 0 2.5647 -1.9849 0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 1.7870 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 -0.3128 1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -0.5064 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 1.8518 -1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 1.4493 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -0.4381 -0.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 -0.0228 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -1.3087 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -1.3881 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 -0.3122 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -2.3292 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -0.8427 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 0.6723 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 0.9249 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 0.6314 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -0.2539 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -3.5457 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 0.9193 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -0.8551 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 1.4912 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 -0.2833 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 0.8898 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 2.1404 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -0.9902 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1227 2.6504 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -2.2720 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -1.0640 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -0.1159 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -1.3582 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 0.0590 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4699 1.6268 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4583 1.4553 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -1.0380 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -3.4294 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -3.7796 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -4.3986 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 1.4049 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 -1.7690 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 2.4024 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 -0.7556 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3935 2.6281 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 2.8438 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 1.2594 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4922 -0.3596 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0301 -1.3004 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6061 -1.8878 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 2.4842 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 3.4647 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1358 2.9557 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 6 17 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 46255267 > 1.4 > 1 85 73 87 63 4 57 29 33 62 5 30 27 34 23 47 42 6 76 32 75 74 65 59 58 28 72 68 61 21 91 45 31 15 20 37 56 55 46 89 67 8 16 53 40 13 38 39 25 60 36 7 17 81 79 24 84 22 70 50 9 88 83 19 82 77 10 78 41 18 69 52 48 71 66 12 54 44 35 11 90 80 49 51 43 2 86 3 14 64 26 > 32 1 0.11 10 0.37 11 0.05 12 0.25 13 -0.04 14 0.43 15 0.3 16 0.56 17 0.57 18 0.05 19 0.18 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.56 35 0.37 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 5 -0.5 6 -0.57 7 -0.36 8 -0.57 9 -0.73 > 11 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 8 11 13 14 rings 6 18 20 21 22 23 24 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02C1CCA300000001 > 53.7674 > 40.636 > 10 15 17967249806031891670 10369192 42 17346597487128502957 10721379 63 16844182142865171782 11135609 201 18411696603713952850 11456790 92 18411689973186645488 12166972 35 11025807487346081911 12760667 363 9079118873091855287 13885169 86 18336546114080904156 14849402 71 18340204197382000784 14856354 85 17346310549390942975 14918687 75 11819266769004341648 15183329 4 17203322312798196729 15188451 53 13912322386659837975 15320295 40 15285637733802658435 15519825 34 15719677666031948433 16126227 98 18339641247717839910 16994733 274 17775282742286039449 1768 4 18339641243397011976 17913733 40 18260551086998877323 19377110 9 18410853231715608847 20105231 36 17023177190650205282 21424621 283 17989203750699040362 21623969 137 18113339682911134599 21637258 2 11169910576588339262 221357 26 12175618486379398906 22224240 67 18040710376959999006 23081809 10 17417798509810355311 2838139 119 17775277270735028872 3004659 81 12679462015286223198 312425 54 15647607835832809693 3711267 37 18341896320593147164 397830 11 17967251988018040559 406291 66 12613052612275329617 4098825 35 16702027426654191148 4173938 188 18262516009616293707 4340502 62 18113336384070770342 445580 204 17775567537499556608 445580 37 16773800289998582289 5104073 3 17678733441272597181 531348 171 8574710192426604419 54076057 127 18272939293078183502 5758199 1 18411416219885795094 5911458 16 18060142045878784024 59682541 35 18113338639460766145 9689198 14 17775574138774340405 > 514.32 24.26 2.63 1.71 0.51 0.86 -0.16 -17.04 -8.59 1.87 -0.8 -3.3 -0.39 -0.98 > 1047.861 > 301.5 > 2 5 10 $$$$