REMARK Name = BDB033923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.325 1.716 -0.048 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.272 2.206 -1.522 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.552 1.274 -2.516 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.312 2.033 -3.516 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.421 3.139 -4.030 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 0.681 4.148 -3.059 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.720 3.641 -1.617 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.109 0.955 0.557 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.130 1.508 0.317 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.242 2.020 -0.548 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.254 -0.003 1.317 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.352 0.840 0.756 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.992 0.135 -0.456 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.911 -0.834 -0.134 0.00 0.00 -0.306 N ATOM 15 H LIG 1 -4.146 -1.008 0.834 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.736 0.460 -1.615 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.693 -1.522 -1.153 0.00 0.00 +0.117 C ATOM 18 C LIG 1 -5.218 -2.841 -0.609 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -6.574 -3.191 -0.766 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -7.035 -4.414 -0.253 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -6.158 -5.297 0.376 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.811 -4.969 0.500 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.553 -2.252 -1.432 0.00 0.00 +0.116 C ATOM 24 N LIG 1 -6.914 -1.317 -2.363 0.00 0.00 -0.310 NA ATOM 25 H LIG 1 -6.508 -1.858 -3.128 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -4.341 -3.752 0.006 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -5.836 -0.601 -1.667 0.00 0.00 +0.108 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 28 ATOM 28 C LIG 1 -3.332 1.829 1.406 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -3.764 2.980 0.487 0.00 0.00 +0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -4.726 3.933 1.206 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 -5.193 5.086 0.315 0.00 0.00 +0.077 C BRANCH 31 32 ATOM 32 N LIG 1 -4.084 5.956 -0.065 0.00 0.00 -0.330 NA ATOM 33 H LIG 1 -4.441 6.719 -0.639 0.00 0.00 +0.118 HD ATOM 34 H LIG 1 -3.694 6.392 0.771 0.00 0.00 +0.118 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 12 28 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 36 ATOM 35 C LIG 1 2.942 -0.181 -0.337 0.00 0.00 +0.234 C ATOM 36 N LIG 1 2.561 0.990 0.287 0.00 0.00 -0.302 N ATOM 37 H LIG 1 2.815 1.040 1.268 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 2.387 -0.649 -1.327 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 4.198 -0.836 0.266 0.00 0.00 +0.165 C BRANCH 39 41 ATOM 40 C LIG 1 4.186 -3.280 0.697 0.00 0.00 +0.213 C ATOM 41 N LIG 1 4.220 -2.229 -0.193 0.00 0.00 -0.304 N ATOM 42 H LIG 1 3.815 -2.384 -1.114 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 4.321 -3.144 1.908 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 44 C LIG 1 3.911 -5.768 1.004 0.00 0.00 +0.013 C ATOM 45 C LIG 1 3.994 -4.620 0.013 0.00 0.00 +0.092 C ENDBRANCH 40 45 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 5.430 -0.064 -0.214 0.00 0.00 +0.094 C BRANCH 46 47 ATOM 47 C LIG 1 6.567 -0.196 0.750 0.00 0.00 +0.082 A ATOM 48 S LIG 1 7.729 -1.445 0.573 0.00 0.00 -0.072 S ATOM 49 C LIG 1 8.562 -0.866 1.964 0.00 0.00 +0.041 A ATOM 50 C LIG 1 7.891 0.254 2.461 0.00 0.00 +0.079 A ATOM 51 C LIG 1 8.404 0.900 3.605 0.00 0.00 +0.030 A ATOM 52 C LIG 1 9.562 0.412 4.220 0.00 0.00 +0.022 A ATOM 53 C LIG 1 10.208 -0.707 3.704 0.00 0.00 +0.042 A ATOM 54 CL LIG 1 11.635 -1.290 4.474 0.00 0.00 -0.084 Cl ATOM 55 C LIG 1 9.728 -1.366 2.570 0.00 0.00 +0.037 A ATOM 56 N LIG 1 6.761 0.630 1.756 0.00 0.00 -0.244 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 35 39 ENDBRANCH 1 36 TORSDOF 16