442793 -OEChem-04232418123D 47 47 0 1 0 0 0 0 0999 V2000 3.6966 1.8593 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 1.1038 -1.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -2.0581 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -0.0103 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -0.3104 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.4810 -0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8090 -0.1047 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.3258 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -0.8553 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 0.7074 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -0.6018 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 0.5285 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.8597 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 0.6243 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4122 -1.3128 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -0.6205 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.6519 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -0.8380 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 1.4345 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.1896 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -3.0539 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.3776 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.0170 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 0.1346 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -0.4312 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 0.9633 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.9534 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.7210 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 -1.9310 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.5564 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 0.4741 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3324 -0.9473 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -0.5139 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.1692 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 1.9054 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 0.2665 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 2.1751 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -2.3949 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3893 -1.1219 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4451 -0.9607 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -1.3809 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 2.6254 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.2437 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1979 0.8096 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 -3.9580 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -3.3149 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -2.7654 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 442793 > 1.2 > 1 47 92 57 50 118 75 110 38 102 15 46 55 4 32 23 13 86 98 91 42 89 21 28 121 79 53 80 68 94 125 3 44 81 59 27 76 49 78 33 84 106 56 14 54 127 104 63 99 17 131 34 74 123 71 60 126 67 43 119 105 124 10 45 77 6 107 30 11 51 73 61 62 132 113 90 66 93 36 130 109 16 25 112 39 72 2 26 5 24 82 100 19 41 22 129 122 96 114 128 18 29 69 35 8 31 7 95 12 116 120 87 88 85 64 115 101 37 133 111 117 97 103 9 52 58 83 48 108 40 20 65 70 > 21 1 -0.68 10 0.45 12 0.06 13 0.14 14 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.08 21 0.28 3 -0.36 37 0.4 4 -0.53 41 0.15 42 0.15 43 0.15 44 0.45 6 0.28 8 0.06 > 10 > 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 4 5 7 9 11 hydrophobe 6 14 16 17 18 19 20 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 0006C1A900000001 > 41.166 > 40.597 > 10 15 16988841713507649464 10066227 49 14057269850337859720 10299344 5 18334297565757369518 11089746 13 10375864182719680442 11315181 36 18410855469119354385 11524674 6 17418372506208847486 12091667 2 17168144511719151269 12498461 61 18130785690419546711 125118 31 10015569629063256858 12596602 18 18202280333812327248 13288520 33 18333448742485574325 13668630 136 16226053314230341649 13968360 50 12685088169220949880 14123256 10 15791734088123760344 14251764 18 18335140904155779732 14251764 46 18411982438124751241 14344974 204 17988079031724582934 14556957 393 15285647538643537606 14617042 71 15697415851402343922 14729087 3 11024105447920319546 14849402 71 18270679900464101352 15183329 4 17603579734381944698 15348495 7 17774998041751933546 155225 1 12103850038804804803 15716309 27 18260832604782439492 17093844 174 16630804400749379033 1754908 1 18201990029148033026 17780758 139 18272651238590616561 1818759 1 18342740664693905870 195137 175 11455884789756655130 21150785 3 13551475860700850328 21267235 1 17603589625111267660 21315759 40 18260552204338726732 23035841 295 18334859411556023120 23522609 53 18044123235647394100 23559900 14 18197207260788492817 246663 6 17967818224195988594 300161 21 11095884860773397804 33532 11 18261389998135240298 397830 11 17703214248148660858 445580 204 9799695904503772910 5104073 3 17916310609739605337 559249 180 18408040728580245599 58260988 114 17314248803458031147 5937810 71 12468631695088742566 5969126 39 16805316665901734388 6327066 14 9438313899688168051 68570916 9 18199464536432071428 7495541 125 17988361584557956433 9953998 17 18131349704827680723 9980921 7 11671793654979114827 > 408.69 25.13 1.94 0.98 46.51 1.32 0.08 11.61 -6.9 -3.21 0.34 -0.42 -0.09 -1.59 > 811.551 > 242.8 > 2 5 10 $$$$