REMARK Name = BDB047321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.041 -0.016 1.050 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.570 -0.411 -0.297 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 2.054 -0.051 -0.414 0.00 0.00 +0.023 C BRANCH 3 4 ATOM 4 C LIG 1 2.957 -0.880 0.498 0.00 0.00 +0.145 C BRANCH 4 5 ATOM 5 N LIG 1 4.358 -0.595 0.204 0.00 0.00 -0.252 NA ATOM 6 C LIG 1 4.960 0.406 0.742 0.00 0.00 +0.197 C BRANCH 6 7 ATOM 7 N LIG 1 4.444 1.307 1.622 0.00 0.00 -0.370 N ATOM 8 H LIG 1 5.150 1.645 2.274 0.00 0.00 +0.159 HD ATOM 9 H LIG 1 3.609 1.008 2.106 0.00 0.00 +0.159 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 N LIG 1 6.266 0.615 0.410 0.00 0.00 -0.297 N ATOM 11 H LIG 1 6.577 -0.146 -0.181 0.00 0.00 +0.172 HD BRANCH 10 12 ATOM 12 C LIG 1 7.247 1.536 0.653 0.00 0.00 +0.202 C ATOM 13 N LIG 1 8.501 1.486 0.313 0.00 0.00 -0.215 NA BRANCH 13 14 ATOM 14 C LIG 1 8.981 0.364 -0.373 0.00 0.00 +0.068 A ATOM 15 C LIG 1 9.025 0.360 -1.770 0.00 0.00 +0.029 A ATOM 16 C LIG 1 9.510 -0.754 -2.458 0.00 0.00 +0.022 A ATOM 17 C LIG 1 9.962 -1.863 -1.745 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 10.561 -3.236 -2.590 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 9.937 -1.865 -0.352 0.00 0.00 +0.022 A ATOM 20 C LIG 1 9.450 -0.748 0.332 0.00 0.00 +0.029 A ENDBRANCH 13 14 BRANCH 12 21 ATOM 21 N LIG 1 6.842 2.653 1.322 0.00 0.00 -0.369 N ATOM 22 H LIG 1 5.976 3.021 0.937 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 7.577 3.354 1.286 0.00 0.00 +0.159 HD ENDBRANCH 12 21 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.520 -0.397 1.179 0.00 0.00 +0.023 C BRANCH 24 25 ATOM 25 C LIG 1 -2.434 0.365 0.221 0.00 0.00 +0.145 C BRANCH 25 27 ATOM 26 C LIG 1 -4.556 0.754 1.223 0.00 0.00 +0.220 C ATOM 27 N LIG 1 -3.823 -0.002 0.486 0.00 0.00 -0.251 NA BRANCH 26 28 ATOM 28 N LIG 1 -4.162 1.874 1.882 0.00 0.00 -0.368 N ATOM 29 H LIG 1 -3.218 1.823 2.237 0.00 0.00 +0.159 HD ATOM 30 H LIG 1 -4.832 2.106 2.606 0.00 0.00 +0.159 HD ENDBRANCH 26 28 BRANCH 26 31 ATOM 31 N LIG 1 -5.854 0.395 1.445 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -6.572 -0.146 0.507 0.00 0.00 +0.203 C BRANCH 32 33 ATOM 33 N LIG 1 -6.161 -0.465 -0.752 0.00 0.00 -0.369 N ATOM 34 H LIG 1 -5.139 -0.474 -0.791 0.00 0.00 +0.159 HD ATOM 35 H LIG 1 -6.538 -1.351 -1.064 0.00 0.00 +0.159 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 N LIG 1 -7.854 -0.513 0.806 0.00 0.00 -0.326 N ATOM 37 H LIG 1 -8.065 -0.353 1.785 0.00 0.00 +0.169 HD BRANCH 36 38 ATOM 38 C LIG 1 -9.014 -0.443 0.005 0.00 0.00 +0.042 A ATOM 39 C LIG 1 -9.059 0.173 -1.251 0.00 0.00 +0.027 A ATOM 40 C LIG 1 -10.233 0.174 -2.014 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -11.375 -0.454 -1.528 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -12.818 -0.456 -2.463 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -11.353 -1.082 -0.287 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -10.177 -1.078 0.471 0.00 0.00 +0.027 A ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 26 31 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 17