REMARK Name = BDB061928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.055 1.478 -1.656 0.00 0.00 +0.196 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.200 2.946 -1.905 0.00 0.00 +0.019 A ATOM 3 S LIG 1 -0.647 4.014 -0.633 0.00 0.00 -0.099 S ATOM 4 C LIG 1 -0.735 5.350 -1.695 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.419 5.005 -2.989 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.105 3.620 -3.110 0.00 0.00 +0.013 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 7 N LIG 1 -2.325 0.829 -1.711 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.358 1.297 -2.614 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -1.165 0.821 -0.967 0.00 0.00 +0.239 C ATOM 10 O LIG 1 -1.112 0.307 0.151 0.00 0.00 -0.273 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.585 0.286 -1.215 0.00 0.00 +0.159 C BRANCH 11 15 ATOM 12 C LIG 1 -6.564 -0.991 -3.244 0.00 0.00 +0.128 C ATOM 13 N LIG 1 -5.577 -0.757 -2.223 0.00 0.00 -0.317 N ATOM 14 H LIG 1 -5.776 -1.083 -1.283 0.00 0.00 +0.148 HD ATOM 15 C LIG 1 -4.495 0.067 -2.441 0.00 0.00 +0.233 C ATOM 16 O LIG 1 -4.271 0.610 -3.523 0.00 0.00 -0.274 OA ENDBRANCH 11 15 BRANCH 11 17 ATOM 17 C LIG 1 -4.248 1.242 -0.204 0.00 0.00 +0.036 C BRANCH 17 18 ATOM 18 C LIG 1 -4.406 0.631 1.194 0.00 0.00 +0.037 C BRANCH 18 19 ATOM 19 C LIG 1 -5.428 -0.478 1.244 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -5.022 -1.814 1.362 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -5.966 -2.842 1.371 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.323 -2.545 1.265 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.739 -1.220 1.155 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.797 -0.190 1.147 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 1 25 ATOM 25 N LIG 1 1.245 1.341 -0.848 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.159 1.333 0.166 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.507 1.256 -1.373 0.00 0.00 +0.228 C ATOM 28 O LIG 1 2.737 1.249 -2.580 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.623 1.220 -0.321 0.00 0.00 +0.177 C BRANCH 29 30 ATOM 30 N LIG 1 3.089 0.800 0.992 0.00 0.00 -0.304 NA ATOM 31 H LIG 1 2.859 -0.197 0.942 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 4.075 0.962 2.066 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 5.303 0.086 1.921 0.00 0.00 +0.008 A ATOM 34 C LIG 1 5.238 -1.313 2.074 0.00 0.00 +0.128 A ATOM 35 C LIG 1 6.396 -2.088 1.919 0.00 0.00 +0.091 A ATOM 36 C LIG 1 7.620 -1.483 1.621 0.00 0.00 +0.124 A ATOM 37 C LIG 1 7.684 -0.097 1.479 0.00 0.00 +0.046 A ATOM 38 C LIG 1 6.537 0.683 1.625 0.00 0.00 +0.012 A BRANCH 34 39 ATOM 39 O LIG 1 3.994 -1.822 2.350 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 3.910 -3.194 2.715 0.00 0.00 +0.277 C ENDBRANCH 34 39 BRANCH 36 41 ATOM 41 O LIG 1 8.815 -2.125 1.443 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 8.806 -3.545 1.514 0.00 0.00 +0.277 C ENDBRANCH 36 41 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 1 25 TORSDOF 14