REMARK Name = BDB041447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 -0.937 -2.152 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.172 -2.352 -2.237 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.024 -3.064 -2.088 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.819 -4.481 -2.214 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.493 -4.812 -2.449 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.216 -2.340 -1.845 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.216 -0.940 -1.743 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.492 -3.436 -2.526 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -1.000 -0.267 -1.901 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.490 -0.122 -2.298 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 2.515 0.900 1.264 0.00 0.00 +0.007 C ATOM 12 C LIG 1 1.632 0.535 0.050 0.00 0.00 +0.089 C ATOM 13 N LIG 1 2.329 -0.089 -1.085 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 3.615 0.570 -1.381 0.00 0.00 +0.140 C ATOM 15 C LIG 1 4.804 0.069 -0.573 0.00 0.00 +0.062 A ATOM 16 C LIG 1 4.732 -0.292 0.783 0.00 0.00 -0.024 A ATOM 17 C LIG 1 5.908 -0.755 1.399 0.00 0.00 +0.010 A ATOM 18 C LIG 1 7.101 -0.806 0.691 0.00 0.00 +0.067 A ATOM 19 C LIG 1 7.067 -0.390 -0.617 0.00 0.00 +0.213 A ATOM 20 N LIG 1 5.980 0.044 -1.268 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 3.465 -0.260 1.608 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 2.319 2.041 3.551 0.00 0.00 +0.004 C ATOM 23 C LIG 1 1.598 1.264 2.456 0.00 0.00 +0.002 C ENDBRANCH 11 23 BRANCH 19 24 ATOM 24 O LIG 1 8.194 -0.403 -1.370 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 7.827 -0.105 -2.221 0.00 0.00 +0.294 HD ENDBRANCH 19 24 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -3.526 -0.197 -1.474 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.546 0.421 -0.064 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -4.163 -0.252 1.033 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -4.840 -1.589 0.880 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -4.142 0.390 2.297 0.00 0.00 +0.117 A ATOM 31 N LIG 1 -4.680 -0.019 3.491 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -4.436 0.916 4.399 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -3.718 1.886 3.800 0.00 0.00 -0.246 N ATOM 34 C LIG 1 -3.314 3.039 4.567 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -3.523 1.626 2.468 0.00 0.00 +0.107 A ATOM 36 C LIG 1 -2.908 2.294 1.415 0.00 0.00 +0.068 A ATOM 37 CL LIG 1 -2.134 3.819 1.583 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 -2.936 1.676 0.158 0.00 0.00 +0.026 A ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 -3.843 0.820 -2.585 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -4.364 0.137 -3.822 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -5.552 0.063 -4.095 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.409 -0.389 -4.619 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.496 -0.327 -4.274 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 7 26 TORSDOF 9