REMARK Name = BDB039605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.289 0.572 0.705 0.00 0.00 -0.324 N ATOM 2 C LIG 1 -0.244 1.226 -0.100 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.060 0.396 -0.070 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.636 0.211 1.281 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.582 0.227 2.318 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.824 -0.225 1.856 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.364 1.071 -0.040 0.00 0.00 +0.129 A ATOM 8 N LIG 1 -4.989 0.013 0.718 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -3.657 -0.116 0.936 0.00 0.00 +0.235 A ATOM 10 F LIG 1 -3.310 -1.194 1.660 0.00 0.00 -0.182 F ATOM 11 C LIG 1 -2.643 0.742 0.453 0.00 0.00 +0.085 A ATOM 12 C LIG 1 -3.111 1.813 -0.324 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -4.473 1.986 -0.577 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 -7.273 2.148 -0.959 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 -6.832 1.222 -0.287 0.00 0.00 +0.263 C ATOM 16 N LIG 1 -7.604 0.242 0.307 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -7.103 -0.463 0.843 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 -9.021 0.186 0.191 0.00 0.00 +0.073 C ATOM 19 C LIG 1 -9.669 -0.776 -0.765 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -9.787 -0.998 0.714 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 2.468 -0.997 1.372 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 C LIG 1 3.717 -0.924 0.525 0.00 0.00 +0.004 A ATOM 23 C LIG 1 4.818 -0.175 0.954 0.00 0.00 +0.152 A ATOM 24 F LIG 1 4.779 0.455 2.139 0.00 0.00 -0.203 F ATOM 25 C LIG 1 5.971 -0.081 0.175 0.00 0.00 +0.086 A ATOM 26 N LIG 1 7.067 0.687 0.642 0.00 0.00 -0.317 N ATOM 27 H LIG 1 6.997 1.162 1.534 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 8.255 0.842 -0.056 0.00 0.00 +0.292 A ATOM 29 C LIG 1 8.271 0.140 -1.316 0.00 0.00 +0.199 A ATOM 30 C LIG 1 7.250 -0.627 -1.840 0.00 0.00 +0.035 A ATOM 31 C LIG 1 7.715 -1.113 -3.082 0.00 0.00 +0.050 A ATOM 32 C LIG 1 8.990 -0.608 -3.231 0.00 0.00 +0.196 A ATOM 33 O LIG 1 9.338 0.157 -2.159 0.00 0.00 -0.457 OA ATOM 34 O LIG 1 9.168 1.523 0.402 0.00 0.00 -0.264 OA ATOM 35 C LIG 1 6.034 -0.752 -1.065 0.00 0.00 +0.012 A ATOM 36 C LIG 1 4.943 -1.504 -1.503 0.00 0.00 +0.011 A ATOM 37 C LIG 1 3.792 -1.589 -0.712 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5