REMARK Name = BDB041445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.136 -0.941 1.302 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.148 -0.986 2.690 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.257 -0.331 3.235 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.344 -0.521 4.656 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.325 -1.294 5.156 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.108 0.396 2.367 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.861 0.474 0.987 0.00 0.00 -0.039 A ATOM 8 S LIG 1 0.742 -1.802 3.933 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.753 -0.207 0.481 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.316 -1.643 0.653 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 4.226 -2.289 -0.433 0.00 0.00 +0.007 C ATOM 12 C LIG 1 3.064 -1.461 -1.041 0.00 0.00 +0.089 C ATOM 13 N LIG 1 2.172 -0.738 -0.130 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 2.807 0.293 0.724 0.00 0.00 +0.140 C ATOM 15 C LIG 1 4.172 0.808 0.290 0.00 0.00 +0.061 A ATOM 16 C LIG 1 5.264 -0.068 0.264 0.00 0.00 -0.024 A ATOM 17 C LIG 1 6.502 0.446 -0.109 0.00 0.00 +0.009 A ATOM 18 C LIG 1 6.607 1.795 -0.440 0.00 0.00 +0.044 A ATOM 19 C LIG 1 5.476 2.606 -0.404 0.00 0.00 +0.119 A ATOM 20 N LIG 1 4.275 2.123 -0.032 0.00 0.00 -0.236 NA ATOM 21 C LIG 1 5.077 -1.521 0.603 0.00 0.00 +0.041 C BRANCH 19 22 ATOM 22 N LIG 1 5.632 3.968 -0.724 0.00 0.00 -0.332 N ATOM 23 H LIG 1 6.107 4.037 -1.619 0.00 0.00 +0.147 HD ATOM 24 C LIG 1 4.391 4.724 -0.712 0.00 0.00 +0.127 C ENDBRANCH 19 22 BRANCH 11 26 ATOM 25 C LIG 1 4.449 -3.779 -2.523 0.00 0.00 +0.004 C ATOM 26 C LIG 1 5.149 -2.843 -1.546 0.00 0.00 +0.002 C ENDBRANCH 11 26 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.824 1.278 0.105 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -4.110 0.484 -0.186 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -5.382 0.915 0.291 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.555 2.166 1.108 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -6.503 0.118 -0.035 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -7.829 0.287 0.284 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -8.516 -0.717 -0.242 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -7.640 -1.508 -0.887 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -8.121 -2.683 -1.562 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -6.358 -1.038 -0.790 0.00 0.00 +0.089 A ATOM 37 C LIG 1 -5.128 -1.485 -1.266 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.015 -0.702 -0.947 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -2.180 1.821 -1.185 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -3.065 2.811 -1.885 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.541 2.688 -3.001 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.272 3.935 -1.174 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.839 4.482 -1.759 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9