44263331 -OEChem-12282219253D 76 79 0 1 0 0 0 0 0999 V2000 8.3214 -0.2030 0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 0.4043 -0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4076 -0.7683 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7154 0.1805 -0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6389 0.4849 0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3648 1.7061 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -1.9576 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -0.8268 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -1.3517 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 0.4744 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8915 1.7433 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 0.9431 -1.1112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0118 0.3227 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.9371 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 1.4122 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -1.9669 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 0.9776 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 0.3250 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -2.0327 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 -1.0672 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 1.3093 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 2.4069 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 -0.1301 1.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6909 0.2249 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 -0.4451 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1833 0.4347 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2492 -1.7227 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0010 0.9051 2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 1.6399 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 -2.4857 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.5971 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 0.4473 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 0.5612 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 1.8077 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 2.5864 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -2.7373 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -2.4176 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -1.6791 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -1.7385 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 1.8880 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 2.6367 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 0.9305 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -0.5013 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.1703 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 1.2491 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 1.1753 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 2.4556 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -2.9107 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 2.0499 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 0.4438 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 0.8381 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.9420 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -0.6534 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -3.0265 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -2.0978 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -0.8610 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 1.6859 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 1.9558 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 2.5151 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 2.8905 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 2.9843 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -0.4495 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -0.3434 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 1.2261 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -1.1255 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 -0.1268 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 -2.2932 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 1.5936 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 0.0514 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8989 1.4260 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5710 2.3463 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5526 1.3225 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 2.1889 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 -3.0498 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4151 -1.8563 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5226 -3.2026 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 16 2 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 44263331 > 0.8 > 1 43 19 34 10 8 24 37 20 5 6 36 21 22 45 46 14 27 23 9 2 25 13 15 26 16 44 7 33 29 17 35 39 31 28 3 40 42 12 11 32 18 4 41 38 30 > 19 1 -0.68 10 0.14 14 -0.28 16 -0.15 19 -0.15 20 0.14 23 0.28 24 0.14 25 -0.28 26 0.14 27 -0.29 3 0.14 30 0.14 48 0.15 5 0.14 54 0.15 65 0.4 67 0.15 8 -0.28 > 6.8 > 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 12 18 24 25 26 hydrophobe 5 2 3 4 7 9 rings 6 10 14 15 20 21 23 rings 6 2 3 5 6 8 11 rings 6 5 8 10 14 16 19 rings > 30 > 7 > 0 > 1 > 0 > 0 > 1 > 1 > 02A367A300000001 > 93.4456 > 50.852 > 10 15 18260264170720277368 10100884 174 18124026004469929711 11456790 92 17846491527002593810 11578080 2 17129565002722345874 11646440 116 18411418410593780040 11724838 91 18260544550306325510 12166972 35 13767931217060626974 12236239 1 17775567537699665673 12596602 18 18060423517003204059 13073987 5 18263922146815477128 13782708 43 17313381193060031955 14251764 18 18341330075813266478 14341114 176 18410016499003241301 14849402 71 18200594833874294361 15131766 46 14618789467953677722 18608769 82 18410851087935993563 2026 5 13046763680130064520 21130935 74 18342740710846704875 21150785 3 11891335344017591760 21267235 1 18409732820866602446 21521721 280 18272085028825453280 21781051 124 17749969816141889586 21792934 111 18338508643056195208 22122407 14 17489596696429117257 22149856 69 18340218422724343201 22224240 67 18409728465173925155 23522609 53 18119842242234458405 23559900 14 18340758305157613992 23576562 1 10303227141748340097 24771293 8 18409731802221089549 3178227 256 18260271836603755152 3383291 50 18040434412410622603 350125 39 18410013230422573733 3633792 109 14836135329747113508 3663271 9 18201723942574861379 4073 2 18187651357301250835 4093350 32 17060340700263223478 4340502 62 18410854356865165214 5104073 3 18264202504800238280 59682541 35 18335982068425038608 9953998 17 18409451371923238473 > 611.52 22.45 2.24 1.33 11.15 0.44 0.06 1.33 10 1.4 -0.13 0.73 -0.46 -0.13 > 1273.85 > 347.8 > 2 5 10 $$$$