REMARK Name = BDB017918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.308 1.018 -0.128 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.603 0.242 -1.060 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.218 0.198 -0.973 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.708 -0.584 -1.784 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.970 -0.445 -1.226 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -2.001 0.641 -0.218 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.385 -1.222 -2.770 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.520 0.892 -0.025 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.165 1.629 0.914 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.483 2.281 1.887 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.560 1.697 0.867 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.733 0.190 1.058 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.001 0.694 1.408 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.671 0.247 2.552 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.088 -0.720 3.364 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.922 -1.282 4.758 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.839 -1.238 3.046 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.169 -0.786 1.905 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.840 1.108 -0.123 0.00 0.00 +0.091 C ATOM 20 C LIG 1 4.461 0.894 -1.516 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 7.294 -2.703 2.041 0.00 0.00 +0.104 C ATOM 22 N LIG 1 6.343 -2.179 1.064 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 6.743 -0.866 0.549 0.00 0.00 +0.084 C ATOM 24 C LIG 1 5.972 0.303 1.162 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.440 0.171 0.977 0.00 0.00 +0.027 C ATOM 26 C LIG 1 4.037 -1.310 0.811 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.976 -2.224 1.595 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 4.140 2.468 0.251 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.024 2.695 -0.080 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.657 1.720 -0.900 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.558 3.026 -0.339 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -1.663 3.936 -1.163 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -2.163 4.303 -2.553 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -0.956 3.425 -2.412 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -0.997 5.012 -0.327 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -0.275 5.931 -1.137 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 0.201 6.525 -0.532 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -3.127 -0.895 -1.967 0.00 0.00 +0.148 C BRANCH 38 39 ATOM 39 C LIG 1 -4.152 -1.667 -1.171 0.00 0.00 -0.005 A ATOM 40 C LIG 1 -3.946 -2.915 -0.544 0.00 0.00 +0.094 A ATOM 41 C LIG 1 -4.978 -3.498 0.219 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -6.215 -2.871 0.333 0.00 0.00 +0.043 A ATOM 43 CL LIG 1 -7.461 -3.594 1.272 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -6.451 -1.668 -0.315 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -5.431 -1.075 -1.059 0.00 0.00 +0.008 A BRANCH 40 46 ATOM 46 S LIG 1 -2.425 -3.864 -0.647 0.00 0.00 -0.006 S ATOM 47 O LIG 1 -1.333 -3.043 -0.169 0.00 0.00 -0.170 OA ATOM 48 O LIG 1 -2.686 -5.139 0.002 0.00 0.00 -0.170 OA ATOM 49 C LIG 1 -2.193 -4.241 -2.362 0.00 0.00 +0.200 C ENDBRANCH 40 46 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12