65986 -OEChem-05062422583D 78 81 0 1 0 0 0 0 0999 V2000 2.7964 -2.2252 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0337 0.2556 0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 0.7538 -1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 0.6920 -0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -0.8841 -0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 1.3482 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 0.4479 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6465 0.1670 -0.7835 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5552 -0.7711 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3727 -0.2234 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9093 -0.4814 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1262 -1.1074 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 -1.3666 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -0.1754 0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5392 0.7824 -0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7544 0.8877 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.3752 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 0.6393 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 1.1546 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -0.6383 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -2.0227 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -1.7479 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1241 -0.7933 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -1.1909 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 0.1239 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 1.4965 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -2.0392 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 0.4335 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 -2.0942 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -1.9903 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 2.7186 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 2.8370 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 3.6383 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 1.2654 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -0.6578 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 0.6532 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.2775 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -1.9838 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -2.3155 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -1.5033 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 0.5048 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 1.6292 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 1.9397 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 0.2910 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 1.5910 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1786 2.2662 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 0.1330 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 1.6215 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 2.0841 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 0.3813 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 0.2390 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 -1.5073 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -1.8783 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -2.9062 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -2.2988 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -1.7380 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -2.6549 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -1.8624 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 -0.6346 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 -1.8204 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 1.1735 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 2.5497 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7702 1.3861 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -2.9610 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -2.9920 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 -1.2268 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 -2.1240 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -1.7885 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -2.9577 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 -1.2437 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 0.9979 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 3.0233 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 3.8684 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 2.5277 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 2.1996 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 3.5674 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 4.6822 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 3.3721 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 25 2 0 0 0 0 3 28 2 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 6 71 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 41 1 0 0 0 0 15 19 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 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END > 65986 > 1 > 1 2 7 4 8 6 5 9 3 10 > 16 1 -0.57 14 0.06 15 0.3 2 -0.57 23 0.06 24 0.57 25 0.57 26 0.3 27 0.3 28 0.69 3 -0.57 31 0.3 4 -0.66 5 -0.42 6 -0.73 71 0.37 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 27 29 30 hydrophobe 3 31 32 33 hydrophobe 5 7 9 14 16 18 rings 6 4 11 15 20 23 25 rings 6 7 8 9 10 12 13 rings 6 8 10 11 15 17 19 rings > 33 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 000101C200000001 > 117.7762 > 50.837 > 10 15 17821726191027573640 10165383 225 18262243330896051076 10319926 262 17458347472519895089 10554248 39 17418095403466295133 11578080 2 18198903815112704192 12236239 1 18201720665435634391 12403259 415 18333729117644604533 12596602 18 18201723985387332363 12616971 3 17418372489218374868 12838862 33 17385991889983549229 13533116 47 18412267216469252670 13782708 43 18335703823237931962 13811026 1 18260542316479972993 13878862 14 18270666641493337140 14856354 85 17561083610020850887 15131766 46 17701528739235844432 15183329 4 17775291555585440350 15419008 47 18260548892476479988 1577012 14 16702303472992998065 15840311 113 18342178877758275645 17844677 252 18271528606716283092 18608769 82 17748834024687896427 19377110 9 14129054803196978221 20157964 124 18130787876108779736 20511986 3 18337662096871115807 21033648 29 18041277750629222792 21130935 74 18410016541985063331 21267235 1 17458638804900081123 21792934 111 17894899703156670360 22122407 14 17988937681907489865 22149856 69 18041295292014456329 23081809 10 16559033791988777795 23522609 53 17025747800420232629 23559900 14 18041000660808937596 23569914 2 17688256418782491293 24771293 8 18117271661226000796 249057 25 16988570073705282491 249057 3 18202003222981649702 2747138 104 17822020830621963225 3004659 81 16371016203837369095 3178227 256 18410853227684717098 335352 9 17530687581512536479 3383291 50 17313672654843405363 3411729 13 18338512054188591240 34797466 226 18202284697145567647 350125 39 17458350715140874597 3882209 13 16961545474166095907 397830 11 18337113491987046907 4073 2 18262801903243835962 4093350 32 18201721738844805030 44317340 157 18412262852592472070 5104073 3 17968929803980708049 59755656 215 17967818202194196443 9658208 31 17895199939078538482 > 646.57 19.1 2.79 1.68 11.09 1.5 0.14 3.23 -1.66 -6.05 -0.66 0.36 0.19 3.33 > 1351.513 > 364.5 > 2 5 10 $$$$