9958995 -OEChem-04262412433D 83 88 0 1 0 0 0 0 0999 V2000 -0.4721 -2.4736 2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 0.7765 1.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 0.2338 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 1.7439 0.4473 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 2.7109 0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 -3.1933 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 0.2243 -0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7952 1.0172 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1409 -0.5861 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5078 -1.2658 0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5037 -0.2293 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5288 1.1898 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 0.5323 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -0.0286 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.3018 0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3799 1.9939 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -2.5463 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.1540 -0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8461 -0.8811 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -3.2002 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 2.4056 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.7257 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -1.4985 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 -2.1546 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 1.9145 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -1.1561 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 1.4585 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 0.7659 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.9758 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2212 -0.9433 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -4.3600 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -3.7860 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 0.2294 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -0.9951 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 2.6447 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 1.7838 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 2.9821 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 1.6417 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 -2.2065 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 3.5497 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 0.1270 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -1.5984 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 1.6437 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 2.0192 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 1.2910 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -0.1628 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 2.9030 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 1.5771 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -2.3240 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -3.2828 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 0.5219 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 -0.1926 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 -1.1264 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 3.0342 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 3.0375 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.7074 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -0.8963 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -0.3312 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -2.5842 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -1.8893 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 1.3377 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 2.5857 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 2.5595 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -1.8828 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 0.4493 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 0.9662 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 2.0154 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -1.8556 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -4.0069 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 -4.8447 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -5.1234 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -3.0264 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 -4.5357 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3689 -4.2771 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 2.4694 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 2.8333 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 3.5708 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 2.6895 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 1.9444 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 0.9578 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 3.3502 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 0.7708 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0136 4.5242 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 2 0 0 0 0 3 33 2 0 0 0 0 4 28 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 2 0 0 0 0 5 40 1 0 0 0 0 6 39 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 26 2 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 20 32 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 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 27 36 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 34 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 34 39 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 40 2 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 40 83 1 0 0 0 0 M END > 9958995 > 0.8 > 1 6 4 5 2 3 > 27 1 -0.57 11 0.06 14 -0.28 15 0.28 2 -0.57 23 0.49 26 -0.14 27 0.06 28 0.52 3 -0.57 30 -0.29 33 0.49 34 0.08 37 -0.3 38 0.04 39 0.49 4 0.29 40 0.08 5 -0.57 6 -0.56 64 0.15 68 0.15 8 0.14 81 0.15 82 0.15 83 0.15 9 0.06 > 3.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 acceptor 3 20 31 32 hydrophobe 3 27 35 36 hydrophobe 5 4 5 37 38 40 rings 6 10 11 17 19 20 24 rings 6 15 18 27 30 33 34 rings 6 7 8 9 14 23 26 rings 6 7 9 10 11 12 13 rings 6 8 14 15 16 18 21 rings > 40 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0097F65300000001 > 180.6839 > 60.984 > 10595046 47 18266458887744720918 11007060 377 18337111279709630881 11763715 3 17833281088036568975 11796584 16 18202570579481332758 12107183 9 18337669689977331592 12236239 1 18412545413990608896 12633046 712 18271512182792888172 12788726 201 18270948151552213103 13690498 29 18127690637647575735 13782708 43 17346033497328954062 14068700 675 18048587420601832439 14118638 360 18265611160016555662 14347332 77 18269271446962975143 14400156 350 17831005833597040365 14790565 3 18041286495293965756 14840074 17 17167582691515910095 14856354 85 18342461490948903471 15064981 113 18200580403205575773 15064986 266 18042137586561278658 15082195 135 17316487511794867908 15131766 46 14998854387724744279 15183329 4 18342460339681253412 15297060 5 17988644043988954801 15361156 5 18113911467833745750 15439362 3 18055077558525151469 15484559 13 15297406600775199597 15799311 1 18340216245070623822 15840311 113 17894921689342705013 15890870 6 18268145358795392381 17349148 13 13326582873236782816 19311894 1 18411132546197110565 21033648 29 17488725883072335544 21703447 108 17768239468557425513 21781055 127 17559678326970844595 21814621 53 17846771927889287866 21987440 362 17685779021389334621 23522609 53 17968959546856502140 23559900 14 18046900756146484357 24771293 8 18189048854530520092 249057 3 18269552754092829291 25223398 141 18059855129088403390 3388396 114 17615976946944568653 3610482 184 18115323265942971908 4058900 60 18054794984269409009 4073 2 18188213221075650336 497634 4 18335696195818528879 57527295 17 18337396066828546360 59755656 520 18410849924648735501 6009941 240 17988925561266783672 6086070 43 17703789236679433840 6700243 42 17626422204323152253 70251023 43 17908417305794856723 9896288 288 18410020944801009595 > 790.63 17.22 4.36 1.62 11.71 2.15 -0.04 -2.82 2.47 -5.67 0.78 0.26 0.23 -2.28 > 1725.666 > 423.1 > 2 5 10 $$$$