REMARK Name = BDB038065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.318 -4.005 0.417 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.430 -4.597 1.426 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.032 -4.169 1.197 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -1.264 -2.718 1.088 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.356 -2.179 0.051 0.00 0.00 +0.104 C ATOM 6 C LIG 1 1.140 -2.570 0.165 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.914 -3.995 0.173 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.239 -5.240 0.695 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.857 -5.800 0.857 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.190 -6.011 1.125 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.905 -5.619 1.057 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.648 -4.411 0.528 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.626 -3.599 0.081 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.968 -3.166 -0.302 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.807 -3.334 0.246 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.694 1.935 -2.274 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.460 2.633 -2.801 0.00 0.00 +0.293 A ATOM 18 O LIG 1 7.571 3.772 -3.260 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.247 1.949 -2.744 0.00 0.00 -0.308 N ATOM 20 C LIG 1 5.062 2.609 -3.273 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.133 0.658 -2.155 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.275 0.052 -1.625 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.187 -1.208 -1.010 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.966 -1.891 -0.896 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.846 -1.300 -1.477 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.920 -0.037 -2.082 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.570 0.718 -1.721 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 9.876 2.647 -2.409 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.098 2.043 -2.007 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 10.904 3.316 1.572 0.00 0.00 +0.128 C ATOM 31 N LIG 1 10.881 3.183 0.138 0.00 0.00 -0.316 N ATOM 32 H LIG 1 10.300 3.818 -0.403 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 11.299 2.028 -0.491 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.803 1.075 0.095 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.454 -1.906 2.324 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -2.078 -2.736 3.477 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -0.129 -1.335 2.879 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 -2.431 -0.715 1.934 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -3.824 -1.198 1.466 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.708 -0.036 1.011 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -4.823 0.961 2.087 0.00 0.00 -0.328 N ATOM 42 C LIG 1 -3.521 1.496 2.527 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -2.635 0.353 3.030 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -5.822 1.953 1.962 0.00 0.00 +0.066 A ATOM 45 C LIG 1 -6.521 2.257 0.773 0.00 0.00 +0.156 A ATOM 46 F LIG 1 -6.227 1.590 -0.358 0.00 0.00 -0.203 F ATOM 47 C LIG 1 -7.508 3.253 0.726 0.00 0.00 +0.074 A ATOM 48 C LIG 1 -7.815 3.971 1.888 0.00 0.00 +0.016 A ATOM 49 C LIG 1 -7.162 3.680 3.081 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -6.187 2.680 3.114 0.00 0.00 +0.026 A BRANCH 47 51 ATOM 51 C LIG 1 -8.276 3.579 -0.509 0.00 0.00 +0.247 C ATOM 52 N LIG 1 -8.127 2.750 -1.599 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -7.327 2.120 -1.607 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -9.029 4.548 -0.525 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -8.798 3.028 -2.865 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -8.181 2.148 -3.958 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -7.050 2.338 -4.404 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -8.890 1.030 -4.329 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -8.437 0.427 -5.002 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -9.981 0.491 -3.694 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -10.377 -0.637 -3.971 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -10.615 1.321 -2.606 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -10.311 2.798 -2.803 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 11