REMARK Name = BDB064349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.178 -1.039 0.510 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.534 0.314 -0.013 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.738 0.863 -0.671 0.00 0.00 +0.059 C ATOM 4 C LIG 1 -1.808 0.380 0.352 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -3.235 0.390 -0.131 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -4.050 0.957 0.852 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -5.420 1.037 0.684 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.964 0.577 -0.516 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.151 0.024 -1.515 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -7.665 0.676 -0.770 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.350 1.292 2.036 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -3.689 2.168 2.430 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -3.772 -0.082 -1.322 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.943 1.327 1.588 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.312 -1.075 0.682 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.751 2.349 -1.022 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.700 2.817 -1.950 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -1.785 4.173 -2.299 0.00 0.00 -0.050 A ATOM 19 C LIG 1 -2.791 4.633 -3.312 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -0.881 5.076 -1.739 0.00 0.00 +0.003 A ATOM 21 C LIG 1 0.076 4.633 -0.830 0.00 0.00 +0.001 A ATOM 22 C LIG 1 0.140 3.284 -0.473 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 2 23 ATOM 23 C LIG 1 1.807 0.363 -0.877 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.945 0.135 -0.120 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.803 -0.177 0.838 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.781 0.586 -2.083 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.293 0.156 -0.532 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.259 -0.230 0.426 0.00 0.00 +0.142 A ATOM 29 C LIG 1 6.614 -0.241 0.085 0.00 0.00 +0.062 A ATOM 30 C LIG 1 7.004 0.138 -1.205 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.058 0.549 -2.144 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.702 0.551 -1.808 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.757 -0.580 1.659 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.695 -0.839 2.697 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 8.430 0.139 -1.589 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.977 1.082 -2.130 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.039 -1.030 -1.300 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.436 -1.744 -1.017 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 40 ATOM 39 C LIG 1 0.237 -2.425 -1.667 0.00 0.00 +0.020 C ATOM 40 C LIG 1 0.697 -2.205 -0.227 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 C LIG 1 -1.656 -1.664 2.079 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -2.554 -2.940 2.127 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.895 -4.135 1.423 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.935 -2.689 1.503 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.761 -3.316 3.610 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 9