REMARK Name = BDB017862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.798 -2.608 1.346 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -3.319 -1.459 0.732 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.482 -0.367 0.554 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -2.824 0.951 0.023 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.695 1.735 0.126 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.515 0.989 0.592 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -3.928 1.255 -0.385 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.146 -0.353 0.941 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -0.617 -1.470 1.572 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.440 -2.589 1.758 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.117 1.702 1.801 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.365 2.345 1.709 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.921 3.009 2.807 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.230 3.052 4.013 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.912 3.874 5.362 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.014 2.442 4.130 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.568 1.777 3.032 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.207 -4.967 0.586 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -3.631 -3.870 1.570 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.149 -3.666 1.482 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -3.375 -4.358 2.894 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -3.397 -3.589 3.490 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 0.358 0.919 -0.542 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 1.298 -0.152 -0.558 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 C LIG 1 2.321 0.011 -1.674 0.00 0.00 +0.008 C ATOM 26 C LIG 1 1.871 0.613 -2.992 0.00 0.00 +0.011 C ATOM 27 C LIG 1 2.786 1.394 -2.091 0.00 0.00 +0.011 C BRANCH 25 28 ATOM 28 C LIG 1 3.319 -1.125 -1.728 0.00 0.00 +0.114 C BRANCH 28 29 ATOM 29 N LIG 1 4.233 -1.013 -0.602 0.00 0.00 -0.194 NA ATOM 30 H LIG 1 4.961 -0.301 -0.613 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 4.381 -2.235 0.513 0.00 0.00 +0.027 S ATOM 32 O LIG 1 3.048 -2.663 0.876 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 5.322 -1.759 1.501 0.00 0.00 -0.158 OA ATOM 34 C LIG 1 5.169 -3.525 -0.429 0.00 0.00 +0.214 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.668 3.127 -0.285 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -1.155 3.351 -1.688 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -1.845 2.833 -2.794 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.376 3.053 -4.091 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -0.216 3.797 -4.289 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 0.372 4.058 -5.885 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 0.475 4.329 -3.203 0.00 0.00 +0.020 A ATOM 42 C LIG 1 0.006 4.108 -1.906 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11