REMARK Name = BDB064312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 0.946 -0.900 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.328 -0.393 -0.620 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.860 -0.058 -0.816 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.832 1.439 -0.316 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.617 2.015 -0.914 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.788 2.330 -1.866 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.813 -0.868 0.107 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.566 -1.021 1.486 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.490 -0.462 2.055 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.420 -1.726 2.335 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.573 -2.297 1.822 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.634 -3.170 2.854 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.875 -2.151 0.475 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.010 -1.439 -0.367 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.234 -1.636 -1.299 0.00 0.00 -0.041 A ATOM 16 C LIG 1 0.109 -2.873 -0.637 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.627 -4.043 -1.194 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.273 -3.989 -2.420 0.00 0.00 +0.123 A ATOM 19 F LIG 1 1.778 -5.108 -2.954 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.403 -2.786 -3.101 0.00 0.00 +0.038 A ATOM 21 C LIG 1 0.884 -1.614 -2.546 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.521 0.300 0.140 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.469 -0.451 -0.542 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.493 1.229 0.182 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.431 2.177 0.960 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.529 -0.881 0.724 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.662 0.208 0.966 0.00 0.00 +0.076 A ATOM 28 C LIG 1 3.960 1.115 1.984 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.111 0.947 2.758 0.00 0.00 +0.017 A ATOM 30 C LIG 1 5.973 -0.129 2.519 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.680 -1.044 1.499 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.910 -2.900 -0.496 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.145 -1.716 -0.302 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.181 -0.259 3.369 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.509 0.492 4.267 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 7.929 -1.332 3.052 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.676 -1.287 3.686 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.253 -0.089 -2.351 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -2.431 -1.395 -2.993 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -2.490 -1.283 -4.004 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -1.644 -2.016 -2.814 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.090 2.278 -0.637 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.308 3.581 0.189 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.535 3.256 1.677 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.134 4.563 0.062 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.578 4.273 -0.349 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11