REMARK Name = BDB036374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.659 -0.004 -1.918 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.092 0.390 -3.129 0.00 0.00 -0.040 A ATOM 3 C LIG 1 0.721 1.175 -4.244 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.511 1.621 -5.042 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -1.577 0.539 -4.838 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -1.218 0.032 -3.475 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -2.010 -0.718 -2.624 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.480 -1.132 -1.392 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.150 -0.779 -1.071 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.067 0.420 -1.568 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.425 -1.465 0.622 0.00 0.00 +0.191 C ATOM 12 O LIG 1 4.276 -1.115 2.007 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 4.419 0.202 2.315 0.00 0.00 +0.242 A ATOM 14 C LIG 1 3.498 1.183 2.005 0.00 0.00 +0.168 A ATOM 15 C LIG 1 3.738 2.502 2.407 0.00 0.00 +0.055 A ATOM 16 C LIG 1 4.892 2.786 3.123 0.00 0.00 +0.061 A ATOM 17 C LIG 1 5.757 1.744 3.412 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 5.233 4.385 3.639 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 2.035 0.794 1.131 0.00 0.00 +0.066 S ATOM 20 O LIG 1 1.433 2.049 0.726 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 1.284 -0.159 1.916 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.622 0.034 -0.255 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 5.543 0.464 3.026 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 3.085 -1.367 -0.124 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 6.953 -1.233 0.379 0.00 0.00 +0.007 C ATOM 26 C LIG 1 5.588 -0.795 -0.139 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -2.382 -1.890 -0.410 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.307 -0.918 0.346 0.00 0.00 -0.031 A ATOM 29 C LIG 1 -4.721 -1.050 0.297 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.397 -2.155 -0.464 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.482 -0.089 0.998 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -6.845 0.032 1.121 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.103 1.094 1.871 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -5.923 1.635 2.220 0.00 0.00 -0.243 N ATOM 35 C LIG 1 -5.887 2.807 3.054 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -4.863 0.939 1.697 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -3.479 1.105 1.764 0.00 0.00 +0.154 A ATOM 38 C LIG 1 -2.722 0.133 1.099 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 -2.989 2.168 2.461 0.00 0.00 -0.432 OA BRANCH 39 40 ATOM 40 C LIG 1 -1.625 2.505 2.244 0.00 0.00 +0.541 C ATOM 41 F LIG 1 -1.448 3.757 2.742 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.855 1.682 2.993 0.00 0.00 -0.166 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 -1.675 -2.819 0.592 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 -0.898 -3.896 -0.109 0.00 0.00 +0.306 C ATOM 45 O LIG 1 0.317 -3.986 -0.173 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -1.688 -4.819 -0.689 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -1.060 -5.456 -1.091 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 8 27 TORSDOF 10