10254192 -OEChem-04192419453D 74 77 0 1 0 0 0 0 0999 V2000 5.9984 -0.4814 0.7774 S 0 0 2 0 0 0 0 0 0 0 0 0 6.8542 -1.0554 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6313 0.5977 1.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0511 3.7210 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -0.4854 2.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -1.8189 -0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4703 -1.2045 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7676 -0.8078 0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2329 0.3181 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 0.5497 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -3.2185 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.7144 -1.1467 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2275 -1.1724 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -1.8637 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -3.6292 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -2.5666 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -1.0499 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -3.2356 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -0.3747 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -1.2298 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 -0.7634 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.0343 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 1.2262 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 -0.3925 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 1.4288 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9207 0.6361 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2080 2.4440 -0.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6925 2.0587 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 1.9816 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 1.7590 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 3.3239 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 3.1014 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 3.8838 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -1.4025 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -0.8744 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 0.8643 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.6967 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 1.3365 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 0.8683 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -4.0042 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -3.2334 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.4902 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -2.0467 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -0.9264 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -2.6618 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -3.8415 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -4.5680 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -2.9311 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -2.5501 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 0.0147 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -1.4603 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -3.7607 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -3.5750 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 -3.5703 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 0.6016 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -2.2892 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.7794 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -1.7388 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1588 -1.3695 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4169 -0.5002 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 1.4598 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 1.7809 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9764 0.3664 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 2.5243 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -1.3889 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0932 2.1531 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2432 2.7833 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 1.5609 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 1.1739 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2180 1.2366 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 3.9544 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 3.9329 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 3.5380 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 4.9290 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 2 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 3 26 1 0 0 0 0 3 70 1 0 0 0 0 4 27 1 0 0 0 0 4 71 1 0 0 0 0 5 65 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 M END > 10254192 > 1 > 1 16 2 15 8 13 11 3 4 10 14 9 7 6 5 12 > 32 1 1.14 13 -0.28 16 0.14 19 -0.15 2 -0.65 20 0.11 21 -0.15 22 -0.28 23 -0.01 24 0.14 25 0.14 26 0.28 27 0.28 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.68 5 -0.99 55 0.15 58 0.15 65 0.4 68 0.15 69 0.15 70 0.4 71 0.4 72 0.15 73 0.15 74 0.15 8 0.14 > 8.2 > 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 5 6 7 8 9 10 rings 6 22 24 25 26 27 28 rings 6 23 29 30 31 32 33 rings 6 6 8 11 13 15 16 rings > 33 > 6 > 0 > 1 > 0 > 0 > 1 > 1 > 009C777000000001 > 85.3535 > 50.806 > 10 15 18186806893947826411 10816530 90 18413112758280870460 10906281 52 18130802156627314155 11456790 92 18262790779773892128 11991303 11 17131547353151277823 12422481 6 18040995193700659548 125118 31 18409730655485861704 12522641 24 17749380417811430778 12539765 74 18131079216372591255 12925494 130 18339358694773397088 13540713 4 18266200459115205870 13782708 43 8646773287500220643 14117953 113 18272654533236519916 14251764 30 9151169857401961103 14556957 393 16558761091699085449 14849402 71 18410858802367813257 15082195 135 17917152710738742002 15183329 4 18059861679135361953 16664035 1 18048881788886801262 16758388 162 18115298974051297698 18608769 82 18410578414450170027 20058555 10 18411418406262129629 20691028 202 18409445929303174252 20715895 44 18412543211020155954 21033648 29 18186812378763936307 21424621 283 18260548909740257683 21585481 104 14045754715718619123 21585482 57 18339913905585595831 21859007 373 17749658593889059669 24771293 8 18408041836096278525 2838139 119 18412257333580758303 397830 11 18115881848215593339 4073 2 18334580170253152083 4093350 32 17346602932592951239 4144715 1 18116442616478810274 4169191 19 18413674608606853017 5104073 3 17896310484703982114 5109719 28 18410864252327286657 6086070 43 17202766050119119328 > 660.39 23.5 4.53 1.26 19.06 1.59 -0.17 22.15 -3.13 -2.5 0.6 -0.84 -0.22 0.44 > 1375.062 > 377.4 > 2 5 10 $$$$