REMARK Name = BDB050938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.047 -0.217 -1.701 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.887 -1.071 -0.727 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.234 -1.110 -1.007 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.606 -0.342 -1.565 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.388 -1.671 0.225 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.226 -1.835 -0.201 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.977 -3.360 -0.253 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.083 -4.223 0.388 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.459 -3.989 -0.266 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.417 -5.176 -0.135 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.131 -6.008 1.107 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.713 -6.580 1.091 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.708 -5.709 0.333 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.369 -1.266 1.244 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -2.337 -1.737 2.115 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.492 -1.721 1.611 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.402 0.261 1.318 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -4.410 0.826 0.349 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.713 0.759 0.782 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -5.900 0.501 1.744 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.079 1.242 -0.758 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.832 1.192 -0.032 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 -7.270 2.627 0.257 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -6.277 3.670 -0.275 0.00 0.00 +0.085 C BRANCH 24 25 ATOM 25 N LIG 1 -6.826 5.038 -0.217 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 -6.898 5.541 1.157 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -6.001 5.939 -1.028 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.333 -0.166 -1.216 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.784 -1.064 -1.100 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.722 0.820 -0.326 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.019 1.787 -0.043 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.104 0.579 0.313 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 3.646 1.875 0.727 0.00 0.00 -0.304 N ATOM 34 H LIG 1 2.998 2.504 1.194 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.931 2.326 0.692 0.00 0.00 +0.214 C ATOM 36 O LIG 1 5.205 3.380 1.261 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 5.955 1.511 -0.079 0.00 0.00 +0.105 C BRANCH 37 38 ATOM 38 C LIG 1 7.410 1.971 0.066 0.00 0.00 +0.051 C ATOM 39 C LIG 1 7.758 3.361 -0.424 0.00 0.00 -0.017 A ATOM 40 C LIG 1 8.814 3.961 0.274 0.00 0.00 +0.092 A ATOM 41 C LIG 1 9.315 5.217 -0.019 0.00 0.00 +0.027 A ATOM 42 C LIG 1 8.745 5.896 -1.091 0.00 0.00 +0.002 A ATOM 43 C LIG 1 7.700 5.312 -1.827 0.00 0.00 +0.000 A ATOM 44 S LIG 1 9.355 2.948 1.594 0.00 0.00 -0.002 S ATOM 45 O LIG 1 10.528 2.226 1.145 0.00 0.00 -0.169 OA ATOM 46 O LIG 1 9.327 3.716 2.820 0.00 0.00 -0.169 OA ATOM 47 C LIG 1 7.206 4.043 -1.500 0.00 0.00 +0.006 A ATOM 48 C LIG 1 7.928 1.864 1.515 0.00 0.00 +0.180 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 2.925 -0.380 1.505 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 4.232 -0.890 2.067 0.00 0.00 -0.045 A ATOM 51 C LIG 1 4.862 -0.217 3.124 0.00 0.00 +0.004 A ATOM 52 C LIG 1 6.084 -0.670 3.622 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.689 -1.796 3.067 0.00 0.00 +0.000 A ATOM 54 C LIG 1 6.069 -2.474 2.019 0.00 0.00 +0.000 A ATOM 55 C LIG 1 4.846 -2.025 1.520 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 56 ATOM 56 C LIG 1 -0.124 -0.708 -3.156 0.00 0.00 +0.034 C BRANCH 56 58 ATOM 57 C LIG 1 1.238 -2.885 -2.937 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -0.053 -2.229 -3.421 0.00 0.00 -0.015 C ATOM 59 C LIG 1 -0.220 -2.489 -4.923 0.00 0.00 +0.007 C ENDBRANCH 56 58 ENDBRANCH 1 56 TORSDOF 21