REMARK Name = BDB006267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.676 -0.227 -0.129 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.586 0.530 -0.604 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.503 -0.296 -0.420 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.969 -0.389 -0.639 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.244 -1.805 -0.242 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.066 -2.479 0.185 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.933 -3.628 0.575 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.011 -1.501 0.042 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.304 -1.504 0.201 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.519 -2.378 -0.313 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.636 -1.683 -1.089 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.465 -0.662 -1.749 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.879 -2.272 -1.054 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.607 -1.794 -1.574 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.151 -3.457 -0.424 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.180 -4.107 0.224 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.489 -5.600 1.020 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.847 -3.548 0.276 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.500 0.920 0.785 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.357 -0.225 0.102 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 4.091 -0.590 -0.195 0.00 0.00 +0.247 A ATOM 22 C LIG 1 2.993 0.173 0.142 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.255 1.312 0.863 0.00 0.00 +0.149 A ATOM 24 N LIG 1 4.499 1.717 1.183 0.00 0.00 -0.201 NA BRANCH 19 26 ATOM 25 C LIG 1 7.793 0.481 0.721 0.00 0.00 +0.280 C ATOM 26 O LIG 1 6.758 1.367 1.124 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.909 -1.700 -0.992 0.00 0.00 -0.478 OA ATOM 28 C LIG 1 5.030 -2.577 -1.009 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.574 0.653 0.287 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -3.142 1.814 -0.268 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.704 2.801 0.547 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.708 2.646 1.935 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.150 1.498 2.503 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.589 0.510 1.687 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.285 3.657 2.771 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.753 4.476 3.447 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 0.609 1.863 -1.313 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.754 2.019 -2.311 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.498 3.062 -0.376 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 7