REMARK Name = BDB001425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.741 -0.605 -0.273 0.00 0.00 -0.275 N ATOM 2 C LIG 1 0.797 -0.051 0.708 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -0.333 0.499 -0.182 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.418 1.687 -0.501 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.255 -0.455 -0.649 0.00 0.00 -0.268 N ATOM 6 C LIG 1 -1.086 -1.874 -0.497 0.00 0.00 +0.049 A ATOM 7 C LIG 1 0.172 -2.521 -0.513 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.262 -3.917 -0.345 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.886 -4.677 -0.153 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -2.132 -4.062 -0.146 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -0.741 -6.731 0.102 0.00 0.00 -0.044 I ATOM 12 C LIG 1 -2.228 -2.678 -0.324 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.455 -1.840 -0.848 0.00 0.00 +0.250 C ATOM 14 O LIG 1 2.193 -2.424 -1.638 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 1.411 0.841 1.784 0.00 0.00 -0.018 A ATOM 16 C LIG 1 1.006 2.157 2.051 0.00 0.00 +0.007 A ATOM 17 C LIG 1 1.603 2.898 3.079 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.603 2.330 3.862 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.337 3.249 5.115 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.009 1.022 3.633 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.410 0.283 2.609 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 2.845 0.277 -2.398 0.00 0.00 +0.033 C ATOM 23 C LIG 1 2.766 0.304 -0.864 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 4.155 0.161 -0.239 0.00 0.00 -0.007 A ATOM 25 C LIG 1 4.855 1.263 0.307 0.00 0.00 +0.031 A ATOM 26 C LIG 1 6.181 1.088 0.738 0.00 0.00 +0.043 A ATOM 27 C LIG 1 6.780 -0.168 0.724 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 8.393 -0.356 1.293 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 6.086 -1.267 0.244 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.790 -1.098 -0.244 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 N LIG 1 4.357 2.577 0.258 0.00 0.00 -0.358 N ATOM 32 H LIG 1 4.850 3.220 0.872 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 3.357 2.647 0.415 0.00 0.00 +0.142 HD ENDBRANCH 25 31 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.427 0.054 -1.383 0.00 0.00 +0.129 C BRANCH 34 35 ATOM 35 C LIG 1 -3.487 0.680 -0.448 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 -4.701 1.136 -1.147 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -5.588 1.916 -0.254 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -6.737 1.088 0.341 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -7.589 0.496 -0.650 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -6.944 0.326 -1.919 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -5.446 0.019 -1.772 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 7