60189671 -OEChem-03282417343D 74 78 0 1 0 0 0 0 0999 V2000 -5.1727 0.5570 0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 -3.2026 0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 5.5934 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.1356 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.9015 0.8589 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 2.5083 -0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -1.9810 -0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -0.4454 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -0.5834 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -1.4629 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 0.9430 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -0.9599 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 1.2710 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -2.2531 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 0.4487 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4246 -2.5904 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 2.0035 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 2.9802 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -1.4092 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -3.8577 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 1.1095 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -1.7414 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -4.1858 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -2.1071 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 -3.0064 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 2.2630 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 3.2094 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 4.1922 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 3.4712 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 4.4206 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 -3.1176 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -3.7610 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 6.5255 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -2.7947 -3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -1.2919 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 0.3407 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -1.2314 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2931 -2.4984 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 -1.9789 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -0.3332 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -2.0163 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 -3.1325 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.3369 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 -2.8013 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -1.1322 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -0.5258 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -4.7080 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 -3.7279 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 2.1893 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 0.9391 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -1.8741 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 -0.9009 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -5.0572 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -4.4608 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -3.2522 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -2.8240 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 1.5451 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 3.9734 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 2.5179 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 3.6721 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 4.8986 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 3.6623 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 -1.0754 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8481 0.9807 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8975 -3.8573 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 -2.7589 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -4.1482 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -4.6170 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 7.3961 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 6.8822 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 6.1207 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -2.3766 -3.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -1.9677 -3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 -3.3155 -4.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 60189671 > 1 > 1 53 6 27 49 32 18 24 31 15 40 39 50 37 14 42 52 35 20 10 4 38 25 45 8 19 13 47 29 9 51 22 54 41 5 12 28 21 46 34 56 7 43 55 44 36 30 3 16 48 11 26 2 23 33 17 > 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.27 15 0.48 18 -0.15 2 -0.57 21 0.28 24 0.69 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.3 33 0.28 4 -0.69 5 -0.66 57 0.15 6 0.05 61 0.15 62 0.15 63 0.37 64 0.4 7 -0.73 8 0.16 9 0.21 > 10.4 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 17 18 rings 6 16 19 20 22 23 25 rings 6 17 18 26 28 29 30 rings 6 5 8 11 12 13 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966BE700000001 > 82.9039 > 66.155 > 10940486 97 18272655597813513097 11069576 57 17910934049124333479 11093857 51 17550364676608156955 11477941 20 18338809910102081950 11513181 2 18269832171816907815 12788726 201 17899705548686981594 13690498 29 18197503930916917662 13757389 114 18053673473180689545 13761468 95 16958170566279220398 13911987 19 17539685807621305965 14114206 34 17895750686623637347 14415361 349 18130211731388396670 14790565 3 17327462419867183176 14955137 171 18190203216583240331 15297060 5 16827269244801009200 15484559 13 17398920144243430003 15705408 1 18337113470565004044 15803439 3 17112113699904925806 15968369 26 18117282669284916516 16994733 274 14202261322841588565 18603816 31 16485265250331595607 19319366 153 17099753643168118625 20028762 73 17979906435030474880 20775438 99 17907251625383623149 23576562 1 18408321078212377533 255183 451 18341053012301491783 3388396 114 18191048814704134534 4280585 95 18410845547771482554 46194498 28 17757234397152414551 463206 1 18262255356002424994 6700243 42 17770812051242040446 70251023 43 18338800121301934219 > 662.17 10.08 8.69 2.12 9.64 12.59 -0.87 -15.63 -4.32 0.11 -6.29 -1.11 -1.95 -1.6 > 1407.419 > 371.3 > 2 5 10 $$$$