REMARK Name = BDB001448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.376 0.170 -0.385 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -1.748 -0.205 -0.013 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -2.199 0.798 1.067 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.392 0.530 2.252 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.435 2.089 0.652 0.00 0.00 -0.283 N ATOM 6 H LIG 1 -2.946 2.635 1.339 0.00 0.00 +0.155 HD ATOM 7 C LIG 1 -2.248 2.624 -0.635 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.278 2.189 -1.557 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -1.208 2.786 -2.829 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -2.090 3.807 -3.176 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -3.027 4.266 -2.256 0.00 0.00 +0.016 A ATOM 12 I LIG 1 -1.979 4.676 -5.059 0.00 0.00 -0.044 I ATOM 13 C LIG 1 -3.095 3.685 -0.987 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.159 1.272 -1.207 0.00 0.00 +0.250 C ATOM 15 O LIG 1 0.955 1.597 -1.608 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -2.029 -1.681 0.251 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -2.381 -2.501 -0.842 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.656 -3.861 -0.668 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -2.577 -4.424 0.601 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -2.906 -6.097 0.818 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -2.221 -3.639 1.694 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.946 -2.279 1.519 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 23 ATOM 23 C LIG 1 0.789 -0.656 0.050 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 1.280 -1.636 -1.017 0.00 0.00 -0.018 A ATOM 25 C LIG 1 1.030 -3.013 -0.872 0.00 0.00 +0.007 A ATOM 26 C LIG 1 1.452 -3.933 -1.836 0.00 0.00 +0.020 A ATOM 27 C LIG 1 2.147 -3.489 -2.956 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 2.663 -4.617 -4.147 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 2.431 -2.136 -3.110 0.00 0.00 +0.020 A ATOM 30 C LIG 1 2.006 -1.219 -2.144 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 33 ATOM 31 N LIG 1 1.523 1.248 1.468 0.00 0.00 -0.313 N ATOM 32 H LIG 1 0.645 1.659 1.183 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.939 0.128 0.762 0.00 0.00 +0.238 C ATOM 34 O LIG 1 3.093 -0.292 0.846 0.00 0.00 -0.273 OA BRANCH 31 35 ATOM 35 C LIG 1 2.482 2.119 2.125 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 C LIG 1 2.987 1.541 3.440 0.00 0.00 +0.139 C BRANCH 36 38 ATOM 37 O LIG 1 4.140 3.663 3.791 0.00 0.00 -0.251 OA ATOM 38 C LIG 1 3.911 2.511 4.115 0.00 0.00 +0.306 C BRANCH 38 39 ATOM 39 O LIG 1 4.491 1.981 5.210 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 5.067 2.696 5.551 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 8