24817131 -OEChem-04182407593D 56 58 0 0 0 0 0 0 0999 V2000 4.3472 -2.4649 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.7743 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -0.7239 -0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -0.5445 -0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 2.2255 0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 2.9208 1.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 1.8696 -0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 1.2807 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -0.1539 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 1.7834 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.0809 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 0.8091 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -1.3211 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 2.4714 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8182 -0.6953 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 3.3916 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 3.6313 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 -1.7813 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 0.0732 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 2.0346 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 1.1672 -2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -0.3198 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 -1.7977 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -2.7973 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -1.8915 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -3.8909 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -2.9850 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -3.9847 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 1.2924 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -0.1460 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 -0.5387 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 2.7732 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.8939 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 -2.0799 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -1.1803 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 0.7533 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 1.2103 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -0.0392 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 3.8338 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 4.2940 2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 -2.3655 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8398 -1.3434 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.4780 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 0.5337 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 0.8704 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 -0.5832 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 1.2256 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 1.4873 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 1.3684 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -0.8752 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -0.5202 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -2.7775 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 -1.1153 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -4.6726 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -3.0582 3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -4.8368 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 24817131 > 1 > 1 139 61 126 59 35 42 121 57 147 50 129 136 100 70 69 128 84 34 53 45 123 112 76 12 62 80 162 77 125 131 127 58 87 138 118 130 9 39 163 78 134 102 107 110 103 93 156 79 75 20 106 99 46 137 63 71 177 17 120 178 117 85 67 176 164 44 143 54 81 150 74 167 65 165 95 8 140 109 161 21 23 40 101 122 88 14 154 13 135 179 149 73 171 90 5 133 52 41 151 153 105 157 16 108 160 66 124 115 60 166 72 43 97 104 51 148 3 25 38 168 94 4 11 24 172 155 68 146 10 6 82 119 113 170 49 152 30 158 37 111 47 15 83 92 64 89 132 55 18 91 56 27 114 86 169 116 98 26 28 22 2 144 19 36 33 145 96 31 29 175 174 159 173 32 142 7 48 141 > 32 1 -0.57 11 0.3 12 0.3 13 0.57 14 -0.09 15 0.06 16 -0.15 17 0.14 2 -0.57 20 0.57 21 0.06 22 0.28 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.36 39 0.15 4 -0.66 40 0.15 47 0.37 5 0.31 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.71 7 -0.49 8 0.26 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 donor 3 15 18 19 hydrophobe 5 5 6 14 16 17 rings 6 23 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 017AADEB00000001 > 66.1222 > 45.672 > 10462674 369 17900277595249734262 10838868 158 17899976337710856184 10928967 22 17909560784549259287 11135609 12 18334297612353540417 11211813 140 17174031142978642514 11374522 58 17758413138200330875 11488393 25 18050001396291450800 12712778 12 18189873401554862970 12788726 201 18127118685173221691 14114206 34 18123440840448885605 14251740 79 18186522098518719467 14251757 5 18408602535091470163 14844126 61 17774429482787832829 14931854 50 18263907866244722455 15351339 4 18189321395352522843 15463212 79 17835518224030915993 19611394 137 18271515477966260456 20775438 99 17119401181961024543 20775530 9 18261390121723732547 23428019 142 18260824860967233683 23466295 7 18261401082801798115 329604 57 18336549408093460188 3383291 50 18341604920157518535 3737641 26 18049738600147972453 4073 2 18340768136031779934 4409770 3 18408323263823489375 445580 42 18340209596360899249 6287921 2 17042338705413622035 6371380 46 18412260615495376801 70634741 139 18260838124564261206 9862886 166 18261107491600987150 > 538.69 12.64 5.41 1.73 19.42 0.14 -0.18 9.97 1.76 -5.73 -2.77 -1.85 -0.48 2.18 > 1121.385 > 304 > 2 5 10 $$$$