REMARK Name = BDB000425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 -0.082 0.872 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.465 -0.110 2.217 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.144 -0.921 2.295 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.192 -0.282 2.913 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.202 0.988 0.831 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.671 2.251 1.249 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.999 2.025 1.924 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.389 0.660 1.752 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 4.618 1.555 1.428 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 5.626 0.714 0.641 0.00 0.00 +0.216 C ATOM 11 N LIG 1 6.244 1.380 -0.396 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.979 2.334 -0.620 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 5.914 -0.445 0.932 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 7.254 0.720 -1.202 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 8.573 0.546 -0.446 0.00 0.00 +0.096 C BRANCH 15 16 ATOM 16 C LIG 1 9.400 -0.518 -1.057 0.00 0.00 +0.150 A ATOM 17 N LIG 1 9.293 -1.838 -0.719 0.00 0.00 -0.243 N ATOM 18 H LIG 1 8.679 -2.294 -0.051 0.00 0.00 +0.192 HD ATOM 19 N LIG 1 10.165 -2.561 -1.430 0.00 0.00 -0.047 NA ATOM 20 N LIG 1 10.787 -1.686 -2.206 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 10.318 -0.412 -1.992 0.00 0.00 -0.114 NA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 5.276 2.151 2.704 0.00 0.00 -0.005 C ATOM 23 C LIG 1 6.615 2.844 2.418 0.00 0.00 +0.008 C ATOM 24 C LIG 1 4.348 3.171 3.381 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.004 0.264 -0.190 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.102 -0.777 -0.556 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -0.486 -2.088 -1.141 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -1.324 -2.625 -2.310 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -0.259 -3.219 -0.131 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -2.151 -0.953 0.568 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -5.593 -0.899 -1.095 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -6.079 -2.181 -0.782 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -5.298 -3.040 -0.008 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -4.034 -2.640 0.439 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.522 -1.383 0.097 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -4.316 -0.516 -0.669 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -7.331 -2.483 -1.254 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -7.785 -3.821 -1.097 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -6.411 -0.101 -1.853 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -6.374 1.310 -1.629 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -6.955 1.710 -0.270 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -8.432 1.342 -0.138 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -9.594 3.365 -0.602 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -9.245 2.068 -1.062 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21