46180760 -OEChem-04192404013D 58 60 0 0 0 0 0 0 0999 V2000 8.9267 -3.8236 -0.9766 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8651 -4.4779 0.8046 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5193 -3.0766 0.9714 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 2.9484 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3673 -2.9945 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1880 -3.5869 -1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 1.4930 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 0.9152 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4008 -2.4580 -1.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 2.8783 -0.8541 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 2.0821 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 -0.3901 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8421 -0.0714 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 0.8692 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7011 -1.3242 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 0.5867 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1958 -1.0309 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 1.8290 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0489 -2.2653 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 2.3631 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 2.7122 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 1.8542 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 2.1887 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 3.7303 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 4.0794 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 0.9317 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -0.1378 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 4.5883 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -1.3358 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 0.0033 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -2.2517 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -2.3929 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -1.0536 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4242 -3.3817 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0552 -1.1370 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 -0.8286 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 0.3507 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1335 0.6887 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 1.6237 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6659 1.3043 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4203 -2.0840 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4944 -1.7613 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -0.1220 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8383 0.1229 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4259 -0.6282 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4878 -0.2623 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 0.5111 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.7868 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 4.1988 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 4.7660 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.1098 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 5.6529 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2478 -1.8134 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -1.5022 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 0.9196 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -3.3180 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8919 -0.9349 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4984 -4.2200 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 58 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 19 1 0 0 0 0 9 53 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 52 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 46180760 > 1.4 > 1 22 58 80 27 12 41 40 26 10 45 53 43 77 35 6 38 32 82 9 72 31 14 84 34 3 13 11 5 86 65 36 76 69 62 55 19 85 78 37 88 60 42 28 51 56 20 24 83 8 63 50 33 44 48 2 70 79 57 30 16 74 7 17 59 21 67 39 25 15 61 52 54 18 68 73 64 23 75 47 49 66 46 29 87 81 4 71 > 42 1 -0.34 10 -0.23 11 -0.42 16 0.06 17 0.06 18 0.57 19 0.57 2 -0.34 20 0.12 21 0.05 22 -0.15 23 0.17 24 -0.15 25 -0.15 26 -0.3 27 -0.02 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 1.16 4 -0.57 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.44 7 -0.55 8 0.59 9 -0.39 > 13 > 9 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 3 12 14 16 hydrophobe 3 13 15 17 hydrophobe 5 8 10 11 23 26 rings 6 20 21 22 24 25 28 rings 6 27 29 30 31 32 33 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02C0A99800000001 > 71.1611 > 45.671 > 10029044 110 8502658104421121199 10168742 298 17822016467436850287 10209105 3 18410011031931795117 10258705 36 17971484133682484467 10411042 1 18410576158469336888 10533779 1 8646480800349202342 11409948 35 18409448120696519445 11421887 45 8574135099763276838 11607047 74 18263365966211764244 11672396 167 18411134745789941865 117089 54 18336836298876419994 11963148 33 17829892037208938834 12013929 27 18187647968466423268 12522641 68 11314324835948877640 12592606 108 18410576197888199577 12838863 1 18410575063204482610 13248334 5 18122347036649022808 13692115 27 18409162195306541737 14202775 3 18262523710688081139 14359421 15 17894909590266748011 14400156 188 18342174483568830296 14617042 71 8935005871898170707 15152005 1 18266179431556438646 15152005 304 18338813237969168746 15152005 77 18271524209033951575 15198563 99 16515675634013115869 15347591 1 18337674110228069484 15773216 30 18262525926469687004 19301676 85 18261399961357041803 19841028 212 18407759227211505696 2026 5 18410855443650218031 20609170 94 18341621388011632894 20771845 140 16845583032168655701 20982279 24 17895772781111366875 21057499 3 16662042522226294319 21130991 4 18410008836739562587 21360442 33 18336829796275607413 21895431 317 18342458154081450815 21987483 16 18343862247330415408 22002106 203 18409724029058037330 22899556 105 17967806116451255361 23522609 53 17905928853895987980 23523766 6 18335142003009278564 23523787 8 15285365015700419296 23523788 1 17488752160072831636 23569943 247 18411705392308810713 24893989 43 18340212883061615670 25242607 90 18273209785643409920 2835820 83 18410576162932498555 2851757 41 18411705352562912759 353859 58 18263922133816025362 406291 66 18410857625113581848 44389302 135 18060144207075443759 4516262 110 7997977881978549813 474113 269 18410856577706219977 5718773 13 18337111160236789416 6204607 403 7925644319560728951 6327066 14 8934705700681440096 > 635.37 43.69 6.34 0.86 107.71 0.1 -0.12 79.2 -3.99 -5.99 0.26 0.55 0.46 -3.31 > 1346.048 > 356.1 > 2 5 10 $$$$