REMARK Name = BDB031413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.115 -1.972 -1.421 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.131 -0.577 -1.228 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.929 0.085 -1.045 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.698 1.518 -0.880 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.334 1.706 -0.812 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.419 0.442 -0.800 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.581 2.353 -0.812 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.700 -0.564 -1.025 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.659 -1.936 -1.233 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.864 -2.632 -1.419 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.484 0.460 -1.910 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.157 0.178 -3.252 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.127 0.214 -4.260 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.439 0.555 -3.947 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.633 0.594 -5.185 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.784 0.873 -2.640 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.813 0.833 -1.634 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.191 -2.802 -0.275 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.440 -2.713 -1.608 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.315 -4.115 -2.217 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 5.261 -1.963 -2.512 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.700 -1.698 -3.262 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.936 0.342 0.527 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.528 -0.884 0.928 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -2.163 -0.671 2.291 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -3.507 0.034 2.354 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -3.434 -1.446 2.596 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -1.143 -0.469 3.394 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -1.721 0.087 4.570 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -2.356 -0.562 4.912 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.265 2.992 -0.473 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 C LIG 1 -0.446 3.203 1.006 0.00 0.00 +0.080 A ATOM 33 N LIG 1 -1.744 3.300 1.505 0.00 0.00 -0.141 N ATOM 34 O LIG 1 -2.765 3.255 0.745 0.00 0.00 -0.164 OA ATOM 35 C LIG 1 -1.929 3.472 2.867 0.00 0.00 +0.153 A ATOM 36 C LIG 1 -0.853 3.556 3.736 0.00 0.00 +0.061 A ATOM 37 CL LIG 1 -1.127 3.792 5.417 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 0.443 3.471 3.248 0.00 0.00 +0.023 A ATOM 39 C LIG 1 0.650 3.295 1.884 0.00 0.00 +0.028 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10