REMARK Name = BDB006264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.253 0.635 0.627 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.392 -0.049 -0.260 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.866 0.434 0.048 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.305 0.408 -0.340 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.903 1.379 0.633 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.948 1.845 1.575 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.099 2.600 2.522 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.700 1.249 1.156 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.544 1.277 1.611 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.255 1.742 0.614 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.113 1.464 -0.618 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.663 1.008 -1.665 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.448 1.784 -0.533 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -7.000 1.590 -1.361 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.027 2.387 0.551 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.287 2.687 1.623 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.983 3.450 2.998 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.880 2.352 1.644 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.473 0.826 -0.437 0.00 0.00 +0.245 A ATOM 20 C LIG 1 2.657 0.730 0.662 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.306 0.822 1.870 0.00 0.00 +0.147 A ATOM 22 N LIG 1 4.649 0.895 1.990 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.383 0.914 0.866 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.819 0.891 -0.352 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 6.771 0.999 0.965 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.494 0.539 -0.208 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.310 0.621 2.262 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.842 1.170 -2.735 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.899 0.989 -1.682 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.802 -1.014 -0.127 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -3.305 -1.737 -1.224 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.795 -3.037 -1.068 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.796 -3.640 0.192 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.309 -2.935 1.294 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.821 -1.633 1.138 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.297 -4.973 0.352 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.703 -6.053 0.480 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.839 -1.105 -1.240 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.468 -2.508 -0.755 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.295 -0.846 -2.644 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7