REMARK Name = BDB064430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.348 0.416 -1.526 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.569 1.124 -0.653 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.703 0.595 -0.804 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.725 1.140 -0.001 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.392 2.132 0.864 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.110 2.547 0.888 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.237 3.789 2.015 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.706 -0.413 -1.747 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -0.947 2.110 0.177 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.542 -0.492 -2.159 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.043 0.683 -0.095 0.00 0.00 -0.323 N ATOM 12 H LIG 1 3.059 -0.215 -0.577 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.783 0.713 1.153 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 5.117 0.023 0.963 0.00 0.00 -0.017 A ATOM 15 C LIG 1 5.301 -1.367 1.062 0.00 0.00 +0.018 A ATOM 16 I LIG 1 3.736 -2.706 1.483 0.00 0.00 -0.043 I ATOM 17 C LIG 1 6.568 -1.933 0.862 0.00 0.00 +0.015 A ATOM 18 C LIG 1 7.660 -1.123 0.551 0.00 0.00 +0.001 A ATOM 19 C LIG 1 7.491 0.252 0.430 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.231 0.818 0.630 0.00 0.00 +0.006 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.758 0.618 -1.772 0.00 0.00 +0.131 C BRANCH 21 23 ATOM 22 C LIG 1 -3.622 -0.137 0.526 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -3.665 -0.348 -1.007 0.00 0.00 +0.043 C ATOM 24 C LIG 1 -5.129 -0.152 -1.351 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -5.937 -0.376 -0.104 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -6.099 -1.298 -1.287 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -4.994 -0.655 1.030 0.00 0.00 +0.147 C BRANCH 22 28 ATOM 28 O LIG 1 -2.564 -0.892 1.109 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -2.444 -0.561 2.018 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 27 30 ATOM 30 O LIG 1 -4.947 -2.057 1.282 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -4.000 -2.297 1.283 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7