57345787 -OEChem-05052411263D 73 75 0 1 0 0 0 0 0999 V2000 -6.5185 0.4660 2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 3.3076 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -1.5274 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6745 -0.7626 -0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4332 -0.5212 0.5005 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2785 0.7082 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 0.8197 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -2.8639 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -1.2574 -1.1411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9806 -1.0235 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -1.7682 -1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -3.4067 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -2.3726 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 -0.1995 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 -2.5290 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 -0.3722 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 0.2914 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 1.3896 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 -0.8880 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 1.8798 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.2359 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -0.7872 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 1.0670 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4081 2.9287 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 2.4540 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 0.2441 0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3550 2.1071 -0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7897 1.5750 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 1.2773 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -0.8015 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -0.4460 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 1.0045 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 1.4055 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 1.6613 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.9881 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -2.7338 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -3.6321 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -1.4973 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -0.8828 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -2.0474 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -2.5851 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -3.7583 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -4.2856 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -2.2230 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -2.8412 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 0.6541 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 -0.6311 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -2.7342 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -3.4052 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -2.4645 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 0.6134 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -0.5500 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 0.6634 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 2.2452 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3207 1.0145 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -1.8369 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8562 1.0227 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2755 -1.1033 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -1.6789 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9551 3.8205 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9539 3.2370 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1355 2.5261 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 3.2377 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8899 2.8923 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 1.6787 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8737 -0.1421 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 2.3774 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4060 2.3231 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 1.4580 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 2.2435 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 0.4926 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -0.3895 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 3.9380 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 57345787 > 1 > 4 79 11 44 76 60 25 48 69 81 73 14 83 56 59 38 8 12 42 26 70 78 66 34 51 86 29 85 21 84 77 31 80 22 45 37 55 43 13 39 1 33 40 62 65 16 24 53 23 52 68 36 6 10 82 47 27 9 35 67 30 71 46 3 19 18 74 61 5 28 63 41 57 50 58 20 7 54 32 72 49 15 64 75 2 17 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 4 > 2 > 2 > 0 > 0 > 1 > 1 > 036B06FB00000004 > 83.2884 > 50.806 > 10 15 17749392602591339948 10006869 2 18342451522830559552 10369192 42 18410291423811882805 10835480 77 18343021103527962928 11135609 201 18335696148505361803 12035758 1 18040435520706979924 12788726 201 17628915630570557329 12838862 33 17822001009527266341 13540713 4 18339098068059090646 13782708 43 8142085355733563768 14556957 393 15769509706588589824 15183329 4 16988561265175809101 15510800 12 8790886302096213233 18608769 82 18334585672385586427 20554085 129 18272359898269472946 21033648 144 18272936045966180703 21033648 29 18260553333387767306 21315759 40 14345799365685314929 21424621 283 18408321081826641610 21521721 280 18343588425468103850 21585481 104 15912788093306700496 24771293 8 18337388344261538468 2838139 119 18411694422181854828 2916195 48 18407761417491605087 34797466 226 17561091280394546158 4093350 32 17632866313135135668 4169191 19 18273216408493965328 4340502 62 18260547818977027846 504579 68 14548743919595882360 5104073 3 17532658932398250099 5758199 1 18411703200809982737 > 585.07 21.44 3.47 1.43 8.15 0.28 -0.03 -22.31 -4.14 2.54 -0.5 0.14 -0.17 3.16 > 1199.103 > 338.5 > 2 5 10 $$$$