REMARK Name = BDB038520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.865 -2.168 -0.807 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.585 -1.878 -0.523 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.295 -1.037 0.485 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.309 -0.438 1.230 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.651 -0.715 0.935 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.915 -1.628 -0.087 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.061 -0.763 0.766 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.138 -1.253 0.026 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.193 -1.937 -0.979 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.355 -0.766 0.692 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.675 -0.979 0.342 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.671 -0.404 1.145 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.300 0.370 2.271 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.949 0.582 2.611 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.986 -0.006 1.796 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.495 0.038 1.893 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.552 1.408 3.803 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.742 2.448 3.460 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.603 1.952 4.473 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.851 0.684 4.718 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.131 -0.599 0.789 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.506 0.135 -0.420 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 6.566 1.593 -0.227 0.00 0.00 +0.116 C ATOM 24 C LIG 1 7.260 2.033 -1.514 0.00 0.00 +0.130 C ATOM 25 C LIG 1 8.277 0.929 -1.788 0.00 0.00 +0.048 C ATOM 26 C LIG 1 7.844 -0.234 -0.896 0.00 0.00 +0.087 C BRANCH 24 27 ATOM 27 O LIG 1 6.313 2.076 -2.584 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 5.814 1.237 -2.522 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.748 -0.049 1.666 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.759 0.702 1.014 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -6.800 1.274 1.767 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.839 1.135 3.153 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.844 0.415 3.804 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.813 -0.174 3.068 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -5.786 0.900 -0.435 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.895 1.640 -1.174 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -3.786 2.427 -0.710 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.279 1.517 -2.474 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.353 0.768 -2.546 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.683 0.395 -1.264 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.058 -3.065 -1.857 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -2.110 -3.249 -2.193 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -3.921 -3.561 -4.075 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -3.933 -2.574 -2.919 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 9