REMARK Name = BDB053005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.217 3.120 2.144 0.00 0.00 +0.077 A ATOM 2 C LIG 1 0.856 2.816 1.996 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.141 3.435 2.736 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -1.378 2.963 2.401 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.182 2.052 1.464 0.00 0.00 +0.141 A ATOM 6 N LIG 1 0.098 4.384 3.666 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.407 4.686 3.818 0.00 0.00 +0.135 A ATOM 8 N LIG 1 0.164 1.945 1.194 0.00 0.00 -0.335 N ATOM 9 H LIG 1 0.579 1.335 0.508 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 2.465 4.112 3.115 0.00 0.00 +0.082 A ATOM 11 CL LIG 1 4.074 4.644 3.465 0.00 0.00 -0.080 Cl ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.664 0.809 -0.479 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 4.516 2.267 -0.701 0.00 0.00 +0.103 C ATOM 14 C LIG 1 3.252 2.840 -0.020 0.00 0.00 +0.120 C ATOM 15 N LIG 1 3.264 2.523 1.421 0.00 0.00 -0.325 N ATOM 16 C LIG 1 3.440 1.084 1.700 0.00 0.00 +0.120 C ATOM 17 C LIG 1 4.700 0.550 0.981 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 5.877 0.318 -1.160 0.00 0.00 +0.143 C BRANCH 18 23 ATOM 19 C LIG 1 6.858 -4.665 -0.541 0.00 0.00 +0.089 C ATOM 20 C LIG 1 6.411 -3.304 -0.880 0.00 0.00 +0.135 A ATOM 21 O LIG 1 5.436 -3.206 -1.822 0.00 0.00 -0.360 OA ATOM 22 N LIG 1 5.130 -1.874 -2.033 0.00 0.00 -0.082 NA ATOM 23 C LIG 1 5.920 -1.179 -1.201 0.00 0.00 +0.098 A ATOM 24 C LIG 1 6.757 -2.046 -0.455 0.00 0.00 +0.072 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 -2.227 1.273 0.791 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.569 1.599 1.007 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -4.597 0.880 0.381 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -4.333 -0.200 -0.474 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -2.984 -0.507 -0.695 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -1.947 0.209 -0.071 0.00 0.00 +0.013 A BRANCH 28 31 ATOM 31 N LIG 1 -5.393 -0.884 -1.089 0.00 0.00 -0.327 N ATOM 32 C LIG 1 -5.084 -1.804 -2.202 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.376 -2.283 -2.906 0.00 0.00 +0.103 C ATOM 34 N LIG 1 -7.403 -2.871 -2.018 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 -7.005 -4.187 -1.524 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -7.659 -1.927 -0.909 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -6.407 -1.423 -0.149 0.00 0.00 +0.120 C ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 5