REMARK Name = BDB061685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.071 2.147 1.072 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.784 1.631 0.782 0.00 0.00 -0.016 A ATOM 3 C LIG 1 2.605 0.271 0.139 0.00 0.00 +0.105 C ATOM 4 S LIG 1 2.274 -0.995 1.410 0.00 0.00 -0.154 S ATOM 5 C LIG 1 1.437 -2.283 0.409 0.00 0.00 +0.101 C ATOM 6 C LIG 1 0.023 -1.878 -0.033 0.00 0.00 +0.169 C ATOM 7 N LIG 1 0.029 -1.194 -1.338 0.00 0.00 -0.302 N ATOM 8 H LIG 1 0.381 -1.764 -2.103 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -0.939 -0.348 -1.805 0.00 0.00 +0.237 C ATOM 10 C LIG 1 -1.818 0.454 -0.838 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -1.357 1.915 -0.809 0.00 0.00 +0.264 C ATOM 12 O LIG 1 0.017 2.085 -0.408 0.00 0.00 -0.459 OA ATOM 13 C LIG 1 0.269 1.947 0.916 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -0.513 1.594 1.777 0.00 0.00 -0.245 OA ATOM 15 O LIG 1 -1.081 -0.235 -3.027 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 1.655 2.392 1.171 0.00 0.00 +0.064 A ATOM 17 C LIG 1 1.791 3.611 1.845 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.057 4.110 2.123 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.183 3.386 1.735 0.00 0.00 +0.009 A ENDROOT BRANCH 1 24 ATOM 20 C LIG 1 7.162 1.075 -0.848 0.00 0.00 +0.135 A ATOM 21 C LIG 1 7.732 0.148 0.046 0.00 0.00 +0.100 A ATOM 22 C LIG 1 7.071 -0.135 1.254 0.00 0.00 +0.019 A ATOM 23 C LIG 1 5.874 0.503 1.584 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.310 1.441 0.715 0.00 0.00 -0.014 A ATOM 25 C LIG 1 5.965 1.720 -0.498 0.00 0.00 +0.055 A BRANCH 20 27 ATOM 26 C LIG 1 7.091 1.944 -3.072 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.839 1.333 -2.016 0.00 0.00 -0.494 OA ENDBRANCH 20 27 BRANCH 21 28 ATOM 28 C LIG 1 9.017 -0.584 -0.189 0.00 0.00 +0.340 C ATOM 29 O LIG 1 9.438 -1.427 0.588 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 9.696 -0.247 -1.305 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 9.249 0.456 -1.823 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 1 24 BRANCH 6 32 ATOM 32 C LIG 1 -0.815 -3.164 -0.214 0.00 0.00 +0.236 C ATOM 33 N LIG 1 -1.579 -3.615 0.858 0.00 0.00 -0.306 N ATOM 34 C LIG 1 -1.858 -2.808 2.040 0.00 0.00 +0.131 C ATOM 35 C LIG 1 -2.523 -4.693 0.598 0.00 0.00 +0.131 C ATOM 36 O LIG 1 -0.754 -3.778 -1.287 0.00 0.00 -0.274 OA ENDBRANCH 6 32 BRANCH 10 37 ATOM 37 N LIG 1 -3.182 0.322 -1.358 0.00 0.00 -0.300 N ATOM 38 H LIG 1 -3.272 0.048 -2.333 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -4.267 0.225 -0.510 0.00 0.00 +0.234 C ATOM 40 O LIG 1 -4.178 0.441 0.697 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.593 -0.117 -1.225 0.00 0.00 +0.162 C ATOM 42 N LIG 1 -6.623 -0.515 -0.272 0.00 0.00 -0.290 N ATOM 43 C LIG 1 -6.620 -1.771 0.284 0.00 0.00 +0.213 C ATOM 44 O LIG 1 -5.774 -2.619 0.000 0.00 0.00 -0.276 OA ATOM 45 C LIG 1 -7.723 -2.072 1.264 0.00 0.00 +0.109 C ATOM 46 C LIG 1 -7.605 0.537 -0.069 0.00 0.00 +0.108 C ATOM 47 C LIG 1 -7.031 1.746 -0.799 0.00 0.00 +0.021 C ATOM 48 C LIG 1 -6.179 1.121 -1.904 0.00 0.00 +0.033 C ENDBRANCH 39 41 ENDBRANCH 10 37 TORSDOF 7