REMARK Name = BDB004531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.496 -1.023 0.525 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.396 0.212 0.286 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.823 -0.328 0.516 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.932 0.557 -0.033 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.836 0.861 0.989 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.952 1.651 0.805 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.154 2.175 -0.468 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.247 1.917 -1.508 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.524 3.174 -0.768 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.413 0.306 2.181 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.858 0.426 3.080 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.123 1.111 -1.290 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.202 -0.354 2.038 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.578 -0.839 2.968 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.726 -1.793 -0.045 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.742 -1.911 -1.605 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.107 -2.323 -2.154 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.507 -3.712 -1.656 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.967 -4.027 -0.261 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.783 -2.756 0.565 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.377 -2.219 0.412 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.054 -2.897 -0.226 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.002 1.486 1.018 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.065 2.715 0.338 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.447 2.730 -0.949 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.282 3.914 0.964 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.206 5.404 0.106 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.702 3.909 2.291 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.772 2.703 2.985 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.425 1.503 2.355 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.584 -0.101 -0.390 0.00 0.00 -0.308 N ATOM 32 H LIG 1 2.543 0.494 0.429 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.632 -1.095 -0.514 0.00 0.00 +0.231 C ATOM 34 O LIG 1 1.687 -1.962 -1.384 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 35 C LIG 1 7.615 1.675 -0.509 0.00 0.00 +0.109 C ATOM 36 C LIG 1 7.079 0.271 -0.595 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.790 0.169 -1.045 0.00 0.00 -0.298 N ATOM 38 C LIG 1 4.711 1.140 -1.040 0.00 0.00 +0.131 C ATOM 39 C LIG 1 3.755 -0.040 -1.298 0.00 0.00 +0.107 C ATOM 40 C LIG 1 4.911 -0.987 -0.929 0.00 0.00 +0.131 C ATOM 41 O LIG 1 7.753 -0.701 -0.267 0.00 0.00 -0.276 OA ENDBRANCH 31 39 ENDBRANCH 1 33 TORSDOF 3