REMARK Name = BDB064331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.376 -0.449 1.023 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.491 0.570 0.246 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.941 0.080 0.493 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.953 0.500 -0.535 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.109 0.945 0.107 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -5.233 1.311 -0.612 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -5.180 1.262 -2.007 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -4.016 0.825 -2.652 0.00 0.00 +0.041 A ATOM 9 CL LIG 1 -3.972 0.759 -4.372 0.00 0.00 -0.084 Cl ATOM 10 N LIG 1 -4.042 0.891 1.521 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.644 0.135 1.847 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.894 0.430 -1.921 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -2.609 0.631 1.787 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.715 -1.457 0.508 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.490 -1.621 1.310 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.708 -1.661 2.304 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.184 2.044 0.468 0.00 0.00 -0.040 A ATOM 18 C LIG 1 0.272 2.566 1.689 0.00 0.00 +0.024 A ATOM 19 C LIG 1 0.565 3.927 1.818 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.139 4.532 3.323 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.401 4.794 0.743 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.063 4.297 -0.471 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.352 2.937 -0.606 0.00 0.00 +0.004 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.562 0.150 0.145 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.377 1.008 0.658 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.609 -0.856 0.174 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.695 -1.930 -0.412 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.556 1.362 -0.414 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.792 0.181 -0.545 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.264 -0.867 -1.338 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.495 -0.755 -1.990 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.262 0.404 -1.835 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.788 1.470 -1.061 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.645 3.603 0.409 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.994 2.337 0.380 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.572 0.559 -2.508 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.951 1.616 -2.980 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.317 -0.566 -2.495 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.964 -1.288 -1.942 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -2.885 -2.318 1.031 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -2.818 -3.855 0.780 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.098 -4.482 1.375 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.787 -4.169 -0.726 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.606 -4.513 1.457 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8