REMARK Name = BDB020906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.973 0.283 -1.071 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.334 -0.204 -0.935 0.00 0.00 -0.299 N ATOM 3 C LIG 1 1.417 0.772 -1.030 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.779 1.285 0.365 0.00 0.00 +0.112 C ATOM 5 C LIG 1 2.210 0.106 1.273 0.00 0.00 +0.089 C ATOM 6 C LIG 1 1.083 -0.955 1.278 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.686 -1.381 -0.140 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.170 1.500 -1.129 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.503 -0.463 0.876 0.00 0.00 -0.296 N ATOM 10 H LIG 1 4.166 0.257 0.601 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 4.137 -1.405 1.653 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.374 -1.806 1.171 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.098 -2.859 1.887 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.561 -3.962 0.934 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.434 -3.410 -0.181 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.774 -4.069 -0.443 0.00 0.00 +0.007 C ATOM 17 C LIG 1 7.644 -4.284 -1.402 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.345 -1.908 -0.372 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.924 -1.397 -0.129 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.631 -1.863 2.673 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 2.821 2.380 0.238 0.00 0.00 +0.220 C ATOM 22 N LIG 1 2.312 3.593 -0.163 0.00 0.00 -0.310 N ATOM 23 H LIG 1 1.350 3.650 -0.484 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.019 2.190 0.434 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 3.186 4.707 -0.448 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 2.349 5.929 -0.632 0.00 0.00 +0.007 A ATOM 27 S LIG 1 1.853 6.409 -2.201 0.00 0.00 -0.100 S ATOM 28 C LIG 1 1.003 7.760 -1.589 0.00 0.00 +0.045 A ATOM 29 C LIG 1 1.092 7.849 -0.218 0.00 0.00 +0.008 A ATOM 30 C LIG 1 1.869 6.791 0.335 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -2.128 -0.756 -1.128 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -3.003 -0.555 -2.314 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.294 -1.476 -2.642 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.205 0.282 -2.169 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -5.133 0.020 -3.369 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -6.484 0.729 -3.215 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.422 1.980 -2.340 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.082 2.686 -2.474 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.905 1.787 -2.077 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -2.806 -0.878 0.248 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -3.678 -2.133 0.369 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -4.313 -2.296 1.756 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -5.402 -1.249 2.042 0.00 0.00 +0.084 C BRANCH 43 45 ATOM 44 C LIG 1 -5.250 -1.224 4.479 0.00 0.00 +0.104 C ATOM 45 N LIG 1 -6.120 -1.381 3.317 0.00 0.00 -0.308 NA ATOM 46 C LIG 1 -6.903 -2.609 3.410 0.00 0.00 +0.104 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 12