REMARK Name = BDB064487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.592 -1.565 2.525 0.00 0.00 +0.028 C ATOM 2 C LIG 1 0.419 -0.840 2.024 0.00 0.00 +0.079 C ATOM 3 C LIG 1 1.129 0.202 2.821 0.00 0.00 +0.276 C ATOM 4 O LIG 1 0.860 0.456 3.988 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 2.104 0.832 2.084 0.00 0.00 -0.154 NA ATOM 6 C LIG 1 2.196 0.398 0.874 0.00 0.00 +0.156 C ATOM 7 S LIG 1 1.080 -0.889 0.438 0.00 0.00 -0.051 S ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -3.366 -3.202 0.606 0.00 0.00 +0.163 A ATOM 9 C LIG 1 -2.834 -4.466 0.306 0.00 0.00 +0.162 A ATOM 10 C LIG 1 -1.543 -4.766 0.747 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -0.807 -3.822 1.477 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.354 -2.569 1.780 0.00 0.00 -0.020 A ATOM 13 C LIG 1 -2.648 -2.268 1.356 0.00 0.00 +0.057 A BRANCH 9 14 ATOM 14 O LIG 1 -3.636 -5.304 -0.421 0.00 0.00 -0.491 OA ATOM 15 C LIG 1 -3.188 -6.643 -0.594 0.00 0.00 +0.277 C ENDBRANCH 9 14 BRANCH 8 16 ATOM 16 O LIG 1 -4.639 -2.858 0.217 0.00 0.00 -0.484 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.640 -2.362 -1.129 0.00 0.00 +0.264 C BRANCH 17 20 ATOM 18 C LIG 1 -3.550 1.274 -1.633 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -3.567 -0.125 -1.669 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -4.637 -0.850 -1.116 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -5.696 -0.149 -0.522 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.684 1.244 -0.484 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.613 1.954 -1.038 0.00 0.00 +0.045 A BRANCH 18 25 ATOM 24 C LIG 1 -2.379 3.273 -2.171 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -2.447 1.851 -2.206 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 6 26 ATOM 26 N LIG 1 3.036 0.769 -0.133 0.00 0.00 -0.296 N ATOM 27 H LIG 1 2.886 0.298 -1.018 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 4.032 1.760 -0.148 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.232 2.683 0.887 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.268 3.623 0.832 0.00 0.00 +0.030 A ATOM 31 C LIG 1 6.143 3.622 -0.253 0.00 0.00 +0.105 A ATOM 32 C LIG 1 5.977 2.707 -1.291 0.00 0.00 +0.030 A ATOM 33 C LIG 1 4.926 1.786 -1.233 0.00 0.00 +0.025 A BRANCH 31 34 ATOM 34 S LIG 1 7.472 4.793 -0.309 0.00 0.00 +0.056 S ATOM 35 O LIG 1 7.010 6.031 0.272 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 8.093 4.725 -1.611 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 8.553 4.135 0.802 0.00 0.00 -0.204 NA ATOM 38 H LIG 1 8.674 4.796 1.571 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 8.274 3.212 1.138 0.00 0.00 +0.144 HD ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 10