60192964 -OEChem-05042414473D 46 48 0 1 0 0 0 0 0999 V2000 -2.1195 1.9573 -0.4613 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 -2.5499 -1.0351 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 1.8494 -2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 2.2039 -1.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 3.0279 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.1545 -0.3281 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8995 -1.8338 1.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 0.7727 0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7475 1.7521 -0.5901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0596 0.6001 0.9600 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0959 -0.4992 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 1.6358 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 -0.7509 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -0.8237 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 0.6742 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -1.3215 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 -1.9706 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -2.4686 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 0.0160 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -0.4532 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 0.7875 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -2.7931 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -1.4673 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 -0.2266 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2887 0.6168 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 -1.3539 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 1.4639 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 1.3409 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 2.7939 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 1.2721 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 2.4191 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 0.6873 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -1.1156 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 1.7967 -3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -2.2453 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -3.1107 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 0.1493 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -0.5577 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 1.6528 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -3.6871 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -0.1390 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 0.4941 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -2.1439 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 2.4733 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 1.5421 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9712 1.0374 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 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 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60192964 > 0.8 > 1 45 8 21 37 42 23 6 40 51 5 25 50 52 32 30 24 35 9 47 33 2 43 28 41 13 38 3 26 12 20 19 31 39 17 53 14 4 44 46 36 49 29 18 48 7 10 27 34 11 16 22 15 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.29 26 -0.15 27 0.14 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 > 5.8 > 9 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 039678C400000001 > 59.789 > 45.69 > 10369192 42 16486408936172660192 10906281 52 18262533601189862616 11370993 144 17773321136543892273 11552529 35 17131257061018254983 11578080 2 18058734585053687232 12553582 1 18341063998795498085 12596602 18 16774085093733365331 13140716 1 17970075645473161339 13544653 18 18412544284292526957 13583140 156 17631719504689562633 13782708 43 18264485093160298802 13944108 23 10083486410128061691 14178342 30 18045223743290246609 1454969 45 18198333151540606052 14787075 74 18339073891154593912 14790565 3 17915171550032089512 14863182 85 18342468062333281718 15183329 4 8718559328194549888 15219462 58 17486809383087378274 16126227 98 17771051990054436920 17349148 13 18187651327251861728 17980427 23 18335418023619323612 1813 80 18113910346630964621 19141452 34 18272095942474645083 20600515 1 17894918438099551192 20764821 26 17971498400841161011 21756936 100 16271349916508790666 22182313 1 18335981943944768308 23402539 116 18113890563658197177 23559900 14 18044941160929210030 4340502 62 17775001323929938770 5104073 3 18269552741608510618 57527293 21 18262509296022694930 > 524.65 11.04 2.97 1.9 1.25 0.53 0.27 1.79 -5.21 0.31 1.16 0.68 -0.59 1.42 > 1107.386 > 295.3 > 2 5 10 $$$$