54679959 -OEChem-04252412223D 46 49 0 0 0 0 0 0 0999 V2000 -5.7208 0.8258 1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -1.5921 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.3470 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 2.5952 -0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.1431 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 0.6877 -0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 0.8355 -1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 -0.7295 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -1.4616 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 0.5721 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -0.7625 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 1.3739 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 1.4438 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 1.3700 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 0.6133 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -1.4118 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 1.2752 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -2.8584 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 0.4432 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 1.1753 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 -0.7976 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -2.7959 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -0.6544 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -3.5198 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -1.3748 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 1.5513 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5913 -0.3131 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 2.7130 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 0.9669 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 2.4405 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.3124 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 2.4321 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 -0.9131 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 -3.4594 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 0.1058 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 2.1513 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -1.0867 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -3.3058 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -4.5975 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -2.3527 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 0.6486 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 -0.7360 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6306 0.0255 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -1.0539 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 2.7269 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 3.6642 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 12 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 54679959 > 0.8 > 1 16 68 11 100 104 70 108 109 61 13 91 67 49 33 102 86 24 97 19 89 69 54 39 51 74 75 4 77 5 48 71 36 29 42 101 84 47 46 31 94 63 52 78 83 93 26 60 96 99 103 15 73 57 44 76 32 82 3 22 10 43 14 12 106 72 40 107 25 79 21 37 38 59 58 110 53 7 8 18 30 20 87 92 66 56 17 27 41 65 35 98 28 88 62 6 45 80 95 90 9 85 81 50 105 23 64 34 2 55 > 40 1 -0.36 10 0.03 11 0.05 12 0.62 13 0.44 14 0.44 15 -0.14 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.29 27 0.56 28 -0.3 3 -0.36 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.45 45 0.15 46 0.15 5 -0.57 6 -0.48 7 -0.73 8 0.12 9 0.03 > 6.6 > 11 1 1 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 3 19 21 27 rings 6 15 19 20 21 23 25 rings 6 6 8 9 10 11 12 rings 6 8 9 16 18 22 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342599700000001 > 77.6111 > 56.002 > 10076449 9 18262811666501130198 11070050 100 17986649641417827488 11578080 2 17558817619466785138 12107183 9 18052827940507873745 12236239 1 17775288274541571593 12422481 6 17345189995721650447 12596602 18 17704077321615743315 12616971 3 18059568057790398582 12633257 1 18130790040946611127 12730499 353 18409729573992398892 12788726 201 16988571177459227609 13103583 49 17989490697796337063 13402501 40 17967822622042728515 13533116 47 18341335517985093610 13540713 4 18115854214353754412 13782708 43 17386003923337759370 13955234 65 18340759374282769626 14341114 176 18411422791359746821 14341114 328 17917998269772315999 14347329 18 14907914755542700363 14347424 109 18270967826180094145 146900 427 18202560705040438656 14765038 42 18201722902612182399 14790565 3 17903644325971707524 14849402 71 18055912345249251392 14863182 85 18334297583011033836 14950920 106 18273219690623906883 15064981 113 13190600755745366779 15081414 286 18408882945396320092 15238133 3 16056596530232930835 15510800 12 17024328495019650139 15537594 2 18342458162069511799 16110190 28 18344146977860479575 16126227 98 18051690238237103840 16994733 274 15697141011485505824 17349148 13 14273740603347782164 17844677 252 18338798905646613989 17913733 40 18341604962737439184 1813 80 17458351831774531469 19377110 9 18273206508699446784 19841028 212 18335693971611986387 20511986 3 18273211985236384481 21197605 99 18337674221353309138 21267235 1 18338802196340973726 21623969 137 18259984894096707720 221490 88 18261950726672256086 22149856 69 18261689116214954889 22393880 68 17532925013489666991 23559900 14 18122886648033526230 23576562 1 9439106694240915880 3178227 256 18411696600558552992 3633792 109 18338222801278938789 3663271 9 18130792278429211475 3737641 26 18409167671225092565 4093350 32 17132399419851283358 4340502 62 18340763832326921168 46194498 28 17385448730363819932 5104073 3 18337384933603831336 5758199 1 18271243945359350040 > 536.92 16.41 3.23 1.38 14.16 1.34 0.16 1.28 7.22 -6.13 0.5 1.84 -0.5 0.86 > 1182.959 > 287 > 2 5 10 $$$$