REMARK Name = BDB000396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.490 0.200 -0.290 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.381 0.377 -1.748 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 2.038 1.094 -2.052 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.607 -0.489 -2.234 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.890 -0.370 0.097 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 3.903 0.364 -0.608 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 3.799 0.139 -1.549 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.200 -0.220 1.595 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.255 -1.205 2.142 0.00 0.00 +0.074 C ATOM 10 C LIG 1 3.642 -2.599 2.325 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 5.575 -1.308 1.366 0.00 0.00 +0.216 C ATOM 12 N LIG 1 6.128 -0.106 0.982 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.465 0.629 0.750 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 6.147 -2.381 1.180 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 7.386 -0.066 0.262 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.223 -0.454 -1.210 0.00 0.00 +0.026 C BRANCH 16 17 ATOM 17 C LIG 1 8.565 -0.643 -1.919 0.00 0.00 +0.079 C BRANCH 17 18 ATOM 18 C LIG 1 9.347 0.612 -2.015 0.00 0.00 +0.149 A ATOM 19 N LIG 1 10.675 0.706 -1.710 0.00 0.00 -0.243 N ATOM 20 H LIG 1 11.325 0.001 -1.384 0.00 0.00 +0.192 HD ATOM 21 N LIG 1 11.099 1.962 -1.892 0.00 0.00 -0.047 NA ATOM 22 N LIG 1 10.034 2.628 -2.317 0.00 0.00 -0.023 NA ATOM 23 N LIG 1 8.938 1.804 -2.396 0.00 0.00 -0.114 NA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 0.350 -0.722 0.204 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 -1.093 -0.299 -0.194 0.00 0.00 -0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -2.156 -1.381 0.194 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -2.219 -1.691 1.692 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -1.962 -2.685 -0.590 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -1.434 1.101 0.382 0.00 0.00 +0.039 C BRANCH 29 34 ATOM 30 C LIG 1 -5.084 2.229 0.376 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -5.244 2.661 -0.954 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -4.163 2.576 -1.836 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -2.934 2.071 -1.401 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -2.764 1.653 -0.078 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -3.843 1.750 0.811 0.00 0.00 +0.053 A BRANCH 31 36 ATOM 36 O LIG 1 -6.489 3.131 -1.289 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -6.703 3.511 -2.641 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 30 38 ATOM 38 O LIG 1 -6.183 2.337 1.193 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.357 1.346 2.205 0.00 0.00 +0.231 C BRANCH 39 40 ATOM 40 C LIG 1 -6.678 -0.041 1.649 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -7.886 -0.027 0.715 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 -9.039 -2.056 1.172 0.00 0.00 +0.193 C ATOM 43 O LIG 1 -8.195 -1.351 0.273 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 21