REMARK Name = BDB022352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.973 0.441 0.618 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.550 0.702 0.978 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.895 1.848 0.492 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.550 2.058 0.832 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.862 1.157 1.651 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.486 0.018 2.150 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -3.614 2.787 -0.305 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.951 3.982 -0.804 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -4.957 2.619 -0.589 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -5.639 3.416 -1.232 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.838 -0.175 1.827 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -5.602 1.382 -0.098 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -5.518 -0.776 1.038 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -4.872 -1.528 0.790 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -7.921 -0.439 1.592 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -6.896 -1.278 0.831 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -7.219 -1.532 -0.642 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -6.473 -2.468 -1.276 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -6.725 -2.651 -2.585 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -7.681 -1.952 -3.281 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -8.392 -1.031 -2.550 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -8.187 -0.804 -1.239 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -0.856 -0.885 3.027 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -1.422 -1.704 3.229 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 0.522 -1.196 3.179 0.00 0.00 +0.147 A ATOM 26 C LIG 1 0.909 -2.021 4.226 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 -0.200 -2.737 5.329 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 2.255 -2.262 4.338 0.00 0.00 +0.137 A ATOM 29 N LIG 1 3.176 -1.751 3.499 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 2.741 -0.961 2.504 0.00 0.00 +0.220 A ATOM 31 N LIG 1 1.439 -0.670 2.339 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 3.664 -0.416 1.638 0.00 0.00 -0.300 N ATOM 33 C LIG 1 5.017 -0.950 1.613 0.00 0.00 +0.109 C ATOM 34 C LIG 1 5.546 -1.011 0.179 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.521 0.366 -0.537 0.00 0.00 +0.050 C ATOM 36 C LIG 1 5.291 0.081 -2.034 0.00 0.00 +0.222 C ATOM 37 O LIG 1 4.157 0.067 -2.517 0.00 0.00 -0.275 OA ATOM 38 N LIG 1 6.415 -0.300 -2.771 0.00 0.00 -0.304 N ATOM 39 C LIG 1 6.179 -0.714 -4.144 0.00 0.00 +0.132 C ATOM 40 C LIG 1 7.686 0.364 -2.526 0.00 0.00 +0.107 C ATOM 41 C LIG 1 8.012 0.517 -1.053 0.00 0.00 +0.020 C ATOM 42 C LIG 1 6.833 1.150 -0.330 0.00 0.00 +0.018 C ATOM 43 C LIG 1 4.353 1.237 -0.002 0.00 0.00 +0.035 C ATOM 44 C LIG 1 3.191 0.394 0.525 0.00 0.00 +0.109 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6