REMARK Name = BDB033869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 0.105 1.706 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.271 -0.786 1.813 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.591 -1.016 2.746 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.055 0.830 0.724 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.250 -0.882 0.737 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.270 0.266 0.899 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.848 0.665 -0.285 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.398 0.401 -1.152 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.584 0.718 1.998 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.781 1.775 -0.358 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.183 1.341 -0.787 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -7.231 2.281 -0.746 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.528 1.930 -1.124 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.804 0.631 -1.543 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.783 -0.315 -1.589 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.483 0.036 -1.214 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -4.163 2.855 -1.242 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -3.378 3.861 -0.653 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -2.767 4.840 -1.438 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.924 4.824 -2.821 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.685 3.824 -3.423 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.295 2.841 -2.641 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.002 -2.223 0.770 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -2.517 -3.260 -0.251 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.259 -4.043 0.142 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 0.077 -3.347 -0.105 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 0.252 -2.967 -1.503 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 0.252 -3.808 -2.079 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 1.215 -2.608 -1.594 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.764 0.110 2.894 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 2.722 -0.874 1.759 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.069 0.249 2.234 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.145 1.098 1.685 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 2.443 -2.002 2.164 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.882 -0.602 0.768 0.00 0.00 +0.168 C BRANCH 35 37 ATOM 36 C LIG 1 4.078 -2.809 -0.408 0.00 0.00 +0.213 C ATOM 37 N LIG 1 4.566 -1.875 0.482 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.114 -2.245 1.247 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.147 -2.602 -1.178 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 4.261 -5.162 -1.295 0.00 0.00 +0.013 C ATOM 41 C LIG 1 4.837 -4.121 -0.350 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.438 0.207 -0.460 0.00 0.00 +0.127 C BRANCH 42 43 ATOM 43 C LIG 1 4.592 0.555 -1.327 0.00 0.00 +0.199 A ATOM 44 O LIG 1 4.474 0.260 -2.659 0.00 0.00 -0.440 OA ATOM 45 C LIG 1 5.652 0.687 -3.195 0.00 0.00 +0.155 A ATOM 46 C LIG 1 6.415 1.223 -2.170 0.00 0.00 +0.111 A ATOM 47 C LIG 1 7.685 1.735 -2.461 0.00 0.00 +0.051 A ATOM 48 C LIG 1 8.119 1.676 -3.792 0.00 0.00 +0.043 A ATOM 49 C LIG 1 7.320 1.128 -4.804 0.00 0.00 +0.024 A ATOM 50 CL LIG 1 9.677 2.293 -4.193 0.00 0.00 -0.083 Cl ATOM 51 C LIG 1 6.048 0.613 -4.524 0.00 0.00 +0.050 A ATOM 52 N LIG 1 5.726 1.143 -0.985 0.00 0.00 -0.213 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 0.502 1.285 3.867 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -0.881 1.166 4.519 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 1.610 1.350 4.946 0.00 0.00 +0.002 C ATOM 56 C LIG 1 1.519 2.572 5.851 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19