REMARK Name = BDB019588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.415 -0.380 -1.220 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.066 0.954 -0.967 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.273 1.318 -0.745 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.255 0.313 -0.779 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.922 -1.029 -1.025 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.578 -1.367 -1.230 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.637 2.715 -0.469 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -2.288 3.070 0.719 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -2.618 4.403 0.951 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -3.308 4.797 2.222 0.00 0.00 +0.065 C ATOM 11 N LIG 1 -2.337 5.386 0.065 0.00 0.00 -0.260 NA ATOM 12 C LIG 1 -1.712 5.032 -1.076 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -1.345 3.732 -1.383 0.00 0.00 +0.028 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 2.669 0.131 -2.006 0.00 0.00 -0.307 N ATOM 15 H LIG 1 2.331 1.049 -2.252 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 1.826 -0.802 -1.444 0.00 0.00 +0.244 C ATOM 17 O LIG 1 2.178 -1.938 -1.147 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 4.081 -0.125 -2.178 0.00 0.00 +0.140 C BRANCH 18 24 ATOM 19 C LIG 1 5.619 0.505 1.260 0.00 0.00 +0.139 A ATOM 20 C LIG 1 6.294 1.713 1.027 0.00 0.00 +0.083 A ATOM 21 CL LIG 1 7.191 2.502 2.278 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 6.257 2.321 -0.231 0.00 0.00 +0.024 A ATOM 23 C LIG 1 5.546 1.729 -1.275 0.00 0.00 +0.007 A ATOM 24 C LIG 1 4.874 0.519 -1.069 0.00 0.00 -0.027 A ATOM 25 C LIG 1 4.914 -0.083 0.203 0.00 0.00 +0.052 A BRANCH 19 27 ATOM 26 C LIG 1 4.969 -1.208 2.792 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.702 -0.020 2.524 0.00 0.00 -0.494 OA ENDBRANCH 19 27 ENDBRANCH 18 24 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -2.987 -2.098 -1.016 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -3.073 -2.678 0.308 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -3.022 -1.978 1.042 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.014 -3.592 0.624 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -4.265 -4.578 -0.275 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -3.423 -4.943 -0.704 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -5.071 -5.569 0.411 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -5.567 -4.776 1.624 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -4.665 -3.598 1.750 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8