REMARK Name = BDB060263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.801 -2.386 -0.767 0.00 0.00 +0.187 C ATOM 2 C LIG 1 1.218 -0.921 -0.551 0.00 0.00 +0.236 C ATOM 3 O LIG 1 0.782 -0.030 -1.291 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 2.013 -0.562 0.497 0.00 0.00 -0.305 N ATOM 5 H LIG 1 2.170 0.438 0.552 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 2.535 -1.425 1.544 0.00 0.00 +0.200 C ATOM 7 C LIG 1 3.786 -2.150 1.039 0.00 0.00 +0.231 C ATOM 8 O LIG 1 3.717 -3.250 0.486 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 5.010 -1.544 1.124 0.00 0.00 -0.303 N ATOM 10 H LIG 1 5.676 -2.039 0.534 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 5.262 -0.111 1.278 0.00 0.00 +0.159 C ATOM 12 C LIG 1 5.185 0.532 -0.126 0.00 0.00 +0.233 C ATOM 13 O LIG 1 5.389 -0.114 -1.157 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 4.919 1.861 -0.247 0.00 0.00 -0.313 N ATOM 15 H LIG 1 4.942 2.167 -1.212 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 4.566 2.813 0.796 0.00 0.00 +0.110 C ATOM 17 C LIG 1 4.099 4.157 0.233 0.00 0.00 +0.077 C ATOM 18 C LIG 1 2.796 4.054 -0.470 0.00 0.00 +0.084 A ATOM 19 N LIG 1 1.616 4.115 0.225 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 0.619 4.051 -0.650 0.00 0.00 -0.065 NA ATOM 21 N LIG 1 1.159 3.863 -1.868 0.00 0.00 -0.251 N ATOM 22 C LIG 1 0.323 3.797 -3.045 0.00 0.00 +0.145 C ATOM 23 C LIG 1 -0.391 2.461 -3.242 0.00 0.00 +0.032 C ATOM 24 C LIG 1 -1.505 2.230 -2.218 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -2.375 1.046 -2.581 0.00 0.00 +0.214 C ATOM 26 O LIG 1 -2.081 0.227 -3.447 0.00 0.00 -0.276 OA ATOM 27 N LIG 1 -3.541 0.873 -1.894 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -4.128 0.131 -2.268 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -4.071 1.653 -0.776 0.00 0.00 +0.170 C ATOM 30 C LIG 1 -4.941 0.701 0.077 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -6.082 0.414 -0.306 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 -4.425 0.125 1.217 0.00 0.00 -0.286 N ATOM 33 C LIG 1 -3.094 0.266 1.807 0.00 0.00 +0.165 C ATOM 34 C LIG 1 -3.428 0.723 3.232 0.00 0.00 +0.070 C ATOM 35 C LIG 1 -4.660 -0.102 3.579 0.00 0.00 +0.186 C ATOM 36 F LIG 1 -4.266 -1.297 4.098 0.00 0.00 -0.244 F ATOM 37 C LIG 1 -2.206 -1.009 1.891 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -1.043 -0.937 2.300 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -2.793 -2.249 1.793 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -2.297 -2.840 2.453 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -2.773 -3.011 0.522 0.00 0.00 +0.159 C ATOM 42 C LIG 1 -1.299 -3.326 0.174 0.00 0.00 +0.234 C ATOM 43 O LIG 1 -0.719 -4.293 0.660 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 -5.371 -0.321 2.245 0.00 0.00 +0.145 C ATOM 45 C LIG 1 2.521 3.892 -1.812 0.00 0.00 +0.133 A ATOM 46 N LIG 1 -0.646 -2.378 -0.571 0.00 0.00 -0.300 N ATOM 47 H LIG 1 -1.149 -1.658 -1.078 0.00 0.00 +0.150 HD ENDROOT BRANCH 1 49 ATOM 48 C LIG 1 1.090 -4.317 -2.399 0.00 0.00 +0.040 C ATOM 49 C LIG 1 1.206 -2.813 -2.195 0.00 0.00 +0.141 C BRANCH 49 50 ATOM 50 O LIG 1 0.387 -2.181 -3.195 0.00 0.00 -0.390 OA ATOM 51 H LIG 1 0.280 -1.244 -2.940 0.00 0.00 +0.210 HD ENDBRANCH 49 50 ENDBRANCH 1 49 BRANCH 11 52 ATOM 52 C LIG 1 6.657 0.138 1.868 0.00 0.00 +0.043 C BRANCH 52 53 ATOM 53 C LIG 1 6.886 -0.604 3.187 0.00 0.00 +0.123 C BRANCH 53 54 ATOM 54 C LIG 1 8.183 -0.175 3.835 0.00 0.00 +0.305 C ATOM 55 O LIG 1 8.702 0.920 3.688 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 8.699 -1.111 4.661 0.00 0.00 -0.481 OA ATOM 57 H LIG 1 8.174 -1.935 4.727 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 11 52 BRANCH 29 58 ATOM 58 C LIG 1 -4.947 2.803 -1.285 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -5.366 3.668 -0.133 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -4.976 3.585 1.019 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -6.237 4.625 -0.507 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -6.451 5.118 0.315 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 29 58 BRANCH 41 63 ATOM 63 C LIG 1 -3.602 -2.390 -0.601 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -3.679 -3.221 -1.883 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -4.663 -4.354 -1.767 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -4.932 -4.992 -0.765 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -5.242 -4.643 -2.948 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -5.824 -5.413 -2.765 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 41 63 TORSDOF 13