REMARK Name = BDB040516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.367 1.758 0.234 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.909 1.594 -1.041 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.247 1.202 -1.221 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -2.723 1.007 -2.872 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.098 0.965 -0.122 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.517 1.103 1.163 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -3.396 0.775 2.623 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.182 1.492 1.335 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.568 0.552 -0.233 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.365 1.193 -1.360 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.498 2.411 -1.465 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -5.932 0.349 -2.284 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -6.446 0.803 -3.026 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -5.603 -0.961 -2.525 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -5.988 -1.533 -3.541 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -4.686 -1.624 -1.528 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -4.786 -0.966 -0.165 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 1.073 2.149 0.424 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.293 0.447 1.744 0.00 0.00 +0.228 C ATOM 20 N LIG 1 1.906 0.974 0.527 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.199 0.521 -0.332 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.965 0.969 2.808 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.103 -0.860 1.679 0.00 0.00 +0.120 C ATOM 24 C LIG 1 3.523 -1.300 3.091 0.00 0.00 +0.030 C ATOM 25 C LIG 1 2.228 -1.968 1.068 0.00 0.00 +0.030 C BRANCH 23 29 ATOM 26 C LIG 1 6.362 -0.338 -2.018 0.00 0.00 +0.091 C ATOM 27 C LIG 1 5.724 -0.330 -0.690 0.00 0.00 +0.169 A ATOM 28 N LIG 1 4.438 -0.761 -0.481 0.00 0.00 -0.196 NA ATOM 29 C LIG 1 4.298 -0.596 0.819 0.00 0.00 +0.242 A ATOM 30 O LIG 1 5.407 -0.062 1.413 0.00 0.00 -0.337 OA ATOM 31 N LIG 1 6.356 0.106 0.406 0.00 0.00 -0.062 NA ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5