REMARK Name = BDB041417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.000 2.341 -0.758 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -1.361 2.451 -2.123 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.416 2.304 -3.145 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.013 2.448 -4.444 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.364 2.692 -4.388 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.928 2.024 -2.793 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.329 1.929 -1.452 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -2.933 2.741 -2.786 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.364 2.123 -0.464 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.984 2.366 0.401 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -3.937 0.771 2.804 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -4.208 -0.643 2.720 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -3.265 -1.518 2.282 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -2.382 -1.320 1.226 0.00 0.00 +0.099 A ATOM 15 N LIG 1 -1.498 -2.275 0.813 0.00 0.00 -0.232 NA ATOM 16 C LIG 1 -1.510 -3.461 1.437 0.00 0.00 +0.117 A ATOM 17 C LIG 1 -2.353 -3.740 2.498 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -2.398 -0.033 0.440 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -1.909 1.131 1.196 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -3.249 -2.758 2.915 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -2.484 1.246 2.542 0.00 0.00 +0.129 C BRANCH 16 22 ATOM 22 N LIG 1 -0.608 -4.412 0.962 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -1.093 -5.272 0.729 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -0.188 -3.991 0.134 0.00 0.00 +0.144 HD ENDBRANCH 16 22 BRANCH 11 26 ATOM 25 C LIG 1 -5.094 3.007 2.328 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.039 1.515 2.033 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.772 1.544 -1.119 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.937 0.018 -0.975 0.00 0.00 -0.034 A ATOM 29 C LIG 1 3.817 -0.721 -1.818 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.614 -0.069 -2.913 0.00 0.00 +0.046 C ATOM 31 C LIG 1 3.923 -2.114 -1.589 0.00 0.00 +0.116 A ATOM 32 N LIG 1 4.681 -3.061 -2.234 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 4.454 -4.237 -1.665 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 3.569 -4.039 -0.672 0.00 0.00 -0.247 N ATOM 35 C LIG 1 3.142 -5.157 0.126 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.197 -2.726 -0.575 0.00 0.00 +0.089 A ATOM 37 C LIG 1 2.327 -2.032 0.259 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.214 -0.658 0.035 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.324 2.277 0.116 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.829 2.284 0.109 0.00 0.00 +0.306 C ATOM 41 O LIG 1 5.497 3.184 -0.379 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 5.391 1.198 0.681 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 4.753 0.513 0.964 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9