51743377 -OEChem-04232417463D 72 73 0 1 0 0 0 0 0999 V2000 -0.1891 -1.2957 1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 1.4185 0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 1.7029 -2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -0.5586 -0.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.4542 0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -2.2751 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8010 0.3823 -0.7887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7456 -2.4032 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 -1.3444 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 -3.6566 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -1.0902 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -0.3072 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -0.6137 -2.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 3.5718 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 1.4629 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.3222 3.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -0.8588 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -4.3974 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -0.3871 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.4022 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 4.4657 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 4.3727 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 3.0478 2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -1.4900 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -0.0326 3.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -1.0187 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -1.5701 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.7856 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 0.3027 -2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -2.2457 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 1.6273 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 2.4418 -2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -1.8319 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 0.9255 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -2.8191 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -3.1212 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -3.5481 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -4.2681 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -0.6569 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -0.3607 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -1.6083 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -0.4254 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 2.4065 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -2.0568 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -1.7358 3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -4.6320 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -5.3506 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -3.8344 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 0.0300 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 5.3260 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.8477 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 3.9097 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 5.2866 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 4.6721 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 3.8183 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 3.8781 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 2.4029 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 2.4707 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -1.9246 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 0.3892 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 -0.2212 4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 0.7148 3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -1.0752 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -1.4619 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 0.2340 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -1.1042 -3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -0.6091 -2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 -3.3181 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 -2.1068 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -1.8335 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 1.9482 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.5105 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 2 0 0 0 0 19 49 1 0 0 0 0 20 29 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 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 2 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743377 > 1.2 > 1 22 55 17 25 2 3 24 32 42 53 60 59 15 43 62 48 41 20 27 13 37 21 12 6 33 61 47 52 5 26 58 14 51 8 23 30 54 36 28 10 45 49 40 57 56 31 39 16 19 50 38 11 4 9 46 44 35 29 18 64 34 7 63 > 30 1 -0.57 12 -0.14 13 0.48 14 0.3 15 0.57 17 -0.14 19 -0.15 2 -0.57 20 -0.04 24 -0.15 26 -0.15 27 -0.14 28 0.14 29 -0.15 3 -0.28 30 0.14 31 -0.15 32 -0.01 4 -0.66 43 0.37 49 0.15 5 -0.73 59 0.15 6 0.06 63 0.15 67 0.15 7 0.5 71 0.15 72 0.15 9 0.57 > 13 > 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 4 14 21 22 23 hydrophobe 5 3 20 29 31 32 rings 5 6 8 10 11 16 hydrophobe 6 12 17 19 24 26 27 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9100000001 > 76.1588 > 50.751 > 10906281 52 18130498661638178516 11421498 54 17761470514320850829 11578080 2 18114461266207501332 12160290 23 17555750811027856440 12293681 160 17835212594453168052 12293681 4 18270103613876661236 12422481 6 17679894551427211155 12549972 3 18114726218370833209 12633257 1 18270983317884842859 12714826 92 18113905961174462870 12788726 201 18121533231008930250 13149001 5 18265310902783934340 133893 2 17844235435962814224 13965767 371 18120677952580325515 14400156 96 17901131894973682017 14713325 29 17313389963557615991 15295992 7 18337098030199668277 15420108 30 16026203113043627237 15775530 1 18120637274496568364 17974551 9 17974880515719225251 17980427 23 17274837851998546451 19319366 153 17252292121532923301 20600515 1 18201444670742209186 21860390 5 17271206148244688865 229495 10 17969802932203600668 23419403 2 18337112366558084229 23559900 14 18263061268593926714 3380486 145 18340472465692121392 3493558 16 15623931029844456969 5845 1 11265407980472162919 7226269 152 18124011461308381420 81228 2 17915738666003443756 > 630.97 8.06 5.26 3.48 2.84 3.69 -0.04 -4.26 2.65 1.38 2.32 -4.89 1.06 3.04 > 1298.07 > 363.5 > 2 5 10 $$$$