REMARK Name = BDB036174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.254 -0.353 -0.177 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.084 0.170 0.558 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.204 -0.531 0.064 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.411 -0.363 -1.394 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.785 -0.864 -2.112 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.096 -0.188 -1.642 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.095 0.676 1.106 0.00 0.00 +0.127 A ATOM 8 N LIG 1 5.919 -0.543 0.539 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 4.655 -0.830 0.148 0.00 0.00 +0.151 A ATOM 10 CL LIG 1 4.531 -2.425 -0.505 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 3.533 0.018 0.275 0.00 0.00 +0.067 A ATOM 12 C LIG 1 3.787 1.259 0.873 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.075 1.597 1.294 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 9.777 0.098 1.736 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.417 0.022 1.278 0.00 0.00 -0.313 N ATOM 16 H LIG 1 8.050 -0.850 0.903 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.489 1.006 1.547 0.00 0.00 +0.262 C ATOM 18 O LIG 1 7.749 2.066 2.104 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.614 -1.072 -1.862 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 C LIG 1 -2.907 -0.434 -1.372 0.00 0.00 -0.028 A ATOM 21 C LIG 1 -3.816 -1.075 -0.493 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -3.522 -2.453 0.044 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -5.024 -0.410 -0.173 0.00 0.00 +0.071 A ATOM 24 C LIG 1 -5.300 0.886 -0.656 0.00 0.00 +0.088 A ATOM 25 N LIG 1 -6.480 1.588 -0.347 0.00 0.00 -0.245 NA ATOM 26 C LIG 1 -7.365 0.999 0.401 0.00 0.00 +0.103 A ATOM 27 C LIG 1 -7.181 -0.407 0.950 0.00 0.00 +0.270 A ATOM 28 O LIG 1 -8.049 -0.930 1.634 0.00 0.00 -0.266 OA ATOM 29 C LIG 1 -8.641 1.701 0.762 0.00 0.00 +0.071 C ATOM 30 C LIG 1 -4.375 1.513 -1.483 0.00 0.00 +0.030 A ATOM 31 N LIG 1 -6.002 -1.025 0.627 0.00 0.00 -0.319 N ATOM 32 H LIG 1 -5.889 -1.963 0.979 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -3.199 0.861 -1.844 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4