REMARK Name = BDB039649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.383 0.355 0.951 0.00 0.00 -0.324 N ATOM 2 C LIG 1 1.019 1.742 1.330 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.032 1.741 2.469 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.245 0.927 2.222 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.812 -0.434 1.821 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.203 -0.488 0.653 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.722 0.091 -1.558 0.00 0.00 +0.129 A ATOM 8 N LIG 1 3.564 -0.422 -2.022 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 2.492 -0.328 -1.202 0.00 0.00 +0.235 A ATOM 10 F LIG 1 1.355 -0.843 -1.698 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.486 0.266 0.078 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.728 0.765 0.504 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.856 0.685 -0.311 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 5.837 0.350 -3.632 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 5.905 -0.013 -2.463 0.00 0.00 +0.263 C ATOM 16 N LIG 1 7.048 -0.538 -1.875 0.00 0.00 -0.307 N ATOM 17 H LIG 1 6.969 -0.981 -0.968 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.247 -0.749 -2.622 0.00 0.00 +0.073 C ATOM 19 C LIG 1 9.365 0.254 -2.563 0.00 0.00 +0.024 C ATOM 20 C LIG 1 9.534 -1.093 -1.924 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -2.115 1.565 1.220 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 C LIG 1 -3.482 0.924 1.136 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.950 0.406 -0.077 0.00 0.00 +0.153 A ATOM 24 F LIG 1 -3.175 0.462 -1.172 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -5.212 -0.177 -0.168 0.00 0.00 +0.104 A ATOM 26 N LIG 1 -5.672 -0.699 -1.392 0.00 0.00 -0.317 N ATOM 27 H LIG 1 -5.077 -0.649 -2.212 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -6.907 -1.291 -1.561 0.00 0.00 +0.278 A ATOM 29 C LIG 1 -7.712 -1.342 -0.383 0.00 0.00 +0.167 A ATOM 30 N LIG 1 -7.277 -0.838 0.815 0.00 0.00 -0.222 N ATOM 31 N LIG 1 -8.178 -0.976 1.819 0.00 0.00 -0.171 NA ATOM 32 C LIG 1 -9.212 -1.589 1.228 0.00 0.00 +0.174 A ATOM 33 C LIG 1 -8.963 -1.831 -0.127 0.00 0.00 +0.174 A ATOM 34 F LIG 1 -9.788 -2.422 -0.993 0.00 0.00 -0.201 F ATOM 35 O LIG 1 -7.242 -1.724 -2.658 0.00 0.00 -0.265 OA ATOM 36 C LIG 1 -6.018 -0.239 0.973 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -5.581 0.271 2.195 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.313 0.853 2.270 0.00 0.00 +0.010 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5