REMARK Name = BDB006268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.127 -0.876 -0.198 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.164 -0.263 0.636 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.048 -0.602 0.068 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.520 -0.476 0.211 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.029 -1.501 -0.762 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.957 -2.139 -1.453 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.985 -3.011 -2.305 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.242 -1.553 -0.896 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.537 -1.794 -1.029 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.389 -1.794 -0.909 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.334 -1.282 -0.092 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.685 -1.568 -0.219 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.619 -0.943 0.708 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.186 -2.404 -1.220 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.380 -2.658 -1.359 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.152 -2.977 -2.135 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.674 -4.012 -3.409 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.856 -2.676 -1.969 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 6.233 -0.675 -0.376 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.595 0.448 -0.027 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 4.247 0.393 0.010 0.00 0.00 +0.247 A ATOM 22 C LIG 1 3.532 -0.756 -0.247 0.00 0.00 +0.145 A ATOM 23 C LIG 1 4.292 -1.840 -0.645 0.00 0.00 +0.149 A ATOM 24 N LIG 1 5.640 -1.831 -0.702 0.00 0.00 -0.201 NA BRANCH 19 26 ATOM 25 C LIG 1 8.248 -1.779 -0.784 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.606 -0.573 -0.394 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 3.568 1.577 0.199 0.00 0.00 -0.478 OA ATOM 28 C LIG 1 4.413 2.706 0.406 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -1.877 0.951 -0.174 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -1.681 1.455 -1.474 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.039 2.767 -1.798 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.603 3.600 -0.830 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.813 3.113 0.462 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.456 1.800 0.785 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -2.968 4.948 -1.159 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.264 6.040 -1.417 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.478 0.445 1.931 0.00 0.00 +0.032 C ATOM 38 C LIG 1 0.863 -0.307 3.118 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.011 1.899 1.933 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 7