REMARK Name = BDB020657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 1.244 -0.442 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.229 -0.158 -0.726 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.940 -1.085 -0.953 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.546 -0.509 -0.808 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -2.520 0.525 -0.682 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -2.203 1.864 -0.433 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.375 2.598 -0.348 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -4.441 1.704 -0.601 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.897 0.455 -0.801 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.826 2.203 -0.318 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.443 4.025 -0.091 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -4.051 4.872 -1.025 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.130 6.248 -0.779 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -3.606 6.776 0.405 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -3.007 5.933 1.342 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.929 4.561 1.096 0.00 0.00 +0.008 A BRANCH 13 17 ATOM 17 C LIG 1 -4.751 7.113 -1.739 0.00 0.00 +0.099 C ATOM 18 N LIG 1 -5.257 7.816 -2.512 0.00 0.00 -0.191 NA ENDBRANCH 13 17 ENDBRANCH 7 11 BRANCH 1 21 ATOM 19 N LIG 1 2.028 1.265 0.971 0.00 0.00 -0.307 N ATOM 20 H LIG 1 1.486 0.628 1.545 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.508 1.708 -0.218 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.096 2.416 -1.024 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 3.420 1.430 1.318 0.00 0.00 +0.145 C BRANCH 23 30 ATOM 24 C LIG 1 6.126 -3.627 0.351 0.00 0.00 +0.063 C ATOM 25 C LIG 1 5.475 -2.290 0.515 0.00 0.00 +0.016 A ATOM 26 N LIG 1 4.604 -2.141 1.565 0.00 0.00 -0.326 N ATOM 27 H LIG 1 4.418 -2.920 2.185 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 3.915 -0.989 1.844 0.00 0.00 +0.254 A ATOM 29 O LIG 1 3.117 -0.933 2.777 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 4.167 0.184 0.942 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.028 0.030 -0.089 0.00 0.00 -0.039 A ATOM 32 C LIG 1 5.379 1.087 -1.101 0.00 0.00 +0.044 C ATOM 33 C LIG 1 5.694 -1.249 -0.301 0.00 0.00 +0.024 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 4 34 ATOM 34 C LIG 1 -2.054 -1.948 -1.026 0.00 0.00 +0.101 C ATOM 35 C LIG 1 -2.038 -2.218 -2.544 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 -1.333 -2.963 -0.213 0.00 0.00 -0.290 NA ATOM 37 C LIG 1 -1.461 -2.672 1.243 0.00 0.00 +0.113 C ATOM 38 C LIG 1 -1.263 -3.920 2.117 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -2.267 -4.916 1.881 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -2.743 -4.920 0.529 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -1.718 -4.367 -0.473 0.00 0.00 +0.113 C ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 7