REMARK Name = BDB016611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.091 -1.401 -0.634 0.00 0.00 +0.060 A ATOM 2 C LIG 1 5.260 -0.260 -0.538 0.00 0.00 +0.030 A ATOM 3 C LIG 1 3.944 -0.614 -0.262 0.00 0.00 +0.064 A ATOM 4 C LIG 1 3.417 -1.945 -0.082 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.102 -1.873 0.180 0.00 0.00 -0.168 NA ATOM 6 N LIG 1 1.821 -0.554 0.151 0.00 0.00 -0.227 N ATOM 7 C LIG 1 0.511 -0.067 0.519 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.650 -0.563 -0.365 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.722 0.528 -0.122 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.845 0.545 -1.132 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.064 0.367 -0.471 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.272 0.333 -1.134 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.238 0.489 -2.520 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.024 0.675 -3.205 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.713 0.459 -3.410 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.858 0.241 0.895 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.577 0.100 1.589 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.812 0.707 -2.508 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -0.918 1.763 -0.119 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.506 0.314 1.216 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.046 0.225 2.344 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.414 1.475 0.430 0.00 0.00 +0.121 C ATOM 23 C LIG 1 1.502 2.071 -0.479 0.00 0.00 +0.251 C ATOM 24 O LIG 1 2.808 1.583 -0.158 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 4.256 -3.066 -0.181 0.00 0.00 +0.031 A ATOM 26 C LIG 1 2.896 0.253 -0.119 0.00 0.00 +0.222 A ATOM 27 C LIG 1 5.606 -2.746 -0.463 0.00 0.00 +0.017 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -1.121 -1.998 -0.185 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.548 -2.721 -1.312 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.515 -2.130 -2.517 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.007 -4.035 -1.204 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.536 -4.896 -2.599 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.046 -4.658 0.039 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.624 -3.962 1.170 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.165 -2.644 1.060 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 O LIG 1 8.040 -0.059 -1.098 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.527 -1.149 -0.929 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.256 -2.277 -0.999 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.162 -1.957 -1.196 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 19 40 ATOM 40 C LIG 1 -1.522 3.053 0.163 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.568 3.455 1.605 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.466 4.279 2.228 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.805 4.904 1.959 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 19 40 TORSDOF 5