REMARK Name = BDB013912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.544 -0.896 -0.022 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.502 -0.190 -0.912 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.744 0.936 -1.365 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.287 -0.851 -1.115 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.089 -2.253 -0.881 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.123 -3.190 -1.108 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.906 -4.553 -0.836 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.329 -4.999 -0.374 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.365 -4.091 -0.194 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.437 -2.783 -1.724 0.00 0.00 +0.039 C ATOM 11 C LIG 1 1.159 -2.734 -0.453 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.309 -1.980 -0.771 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.136 -0.006 1.670 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.458 0.128 0.484 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.426 1.025 0.007 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.091 -1.030 2.352 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.929 1.250 2.091 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.962 2.250 2.722 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.119 0.260 2.440 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.975 0.906 3.077 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.561 0.237 3.735 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.829 -0.044 -1.611 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.799 0.605 -0.615 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.045 1.113 -1.136 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.982 1.695 -0.250 0.00 0.00 -0.017 A ATOM 26 C LIG 1 5.214 2.183 -0.722 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.566 2.127 -2.075 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.647 1.571 -2.964 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.683 1.794 1.109 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.466 1.340 1.608 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.417 1.080 -2.503 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.519 0.752 0.767 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 6.862 2.649 -2.501 0.00 0.00 +0.179 A ATOM 34 N LIG 1 7.279 2.810 -3.795 0.00 0.00 -0.239 N ATOM 35 H LIG 1 6.798 2.618 -4.662 0.00 0.00 +0.192 HD ATOM 36 N LIG 1 8.519 3.312 -3.834 0.00 0.00 -0.046 NA ATOM 37 N LIG 1 8.862 3.468 -2.566 0.00 0.00 -0.023 NA ATOM 38 N LIG 1 7.850 3.068 -1.730 0.00 0.00 -0.108 NA ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 0.307 0.311 1.224 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 0.058 0.322 2.623 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7