REMARK Name = BDB046222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.839 -1.958 -1.001 0.00 0.00 +0.081 C ATOM 2 C LIG 1 1.568 -3.171 -0.115 0.00 0.00 +0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 3.308 -1.966 -1.435 0.00 0.00 +0.141 C ATOM 4 O LIG 1 3.605 -2.194 -2.612 0.00 0.00 -0.297 OA BRANCH 3 5 ATOM 5 C LIG 1 4.373 -1.700 -0.384 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 5.792 -1.856 -0.937 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 O LIG 1 6.082 -0.768 -1.819 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 5.528 -0.905 -2.615 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 6.874 -1.951 0.181 0.00 0.00 +0.187 C BRANCH 9 11 ATOM 10 C LIG 1 7.532 -4.244 0.202 0.00 0.00 +0.194 C ATOM 11 O LIG 1 6.750 -3.231 0.825 0.00 0.00 -0.374 OA ENDBRANCH 9 11 BRANCH 9 12 ATOM 12 C LIG 1 6.769 -0.832 1.260 0.00 0.00 +0.210 C BRANCH 12 13 ATOM 13 C LIG 1 7.870 -0.837 2.357 0.00 0.00 +0.026 C ATOM 14 C LIG 1 7.722 -1.979 3.363 0.00 0.00 +0.011 C ATOM 15 C LIG 1 9.291 -0.812 1.790 0.00 0.00 +0.011 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 O LIG 1 6.837 0.457 0.605 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 5.858 1.354 0.900 0.00 0.00 +0.311 C ATOM 18 O LIG 1 4.965 1.177 1.717 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 C LIG 1 5.972 2.570 0.024 0.00 0.00 +0.166 C BRANCH 19 20 ATOM 20 C LIG 1 7.003 3.584 0.507 0.00 0.00 +0.169 C ATOM 21 C LIG 1 8.429 3.047 0.588 0.00 0.00 +0.054 C BRANCH 20 22 ATOM 22 O LIG 1 6.635 4.047 1.813 0.00 0.00 -0.377 OA ATOM 23 H LIG 1 6.641 5.027 1.768 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 6.998 4.747 -0.499 0.00 0.00 +0.337 C ATOM 25 O LIG 1 7.156 4.688 -1.706 0.00 0.00 -0.248 OA BRANCH 24 26 ATOM 26 O LIG 1 6.799 5.942 0.106 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 6.814 6.583 -0.638 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 28 ATOM 28 C LIG 1 1.465 -0.616 -0.346 0.00 0.00 +0.124 C BRANCH 28 29 ATOM 29 O LIG 1 1.653 0.445 -1.286 0.00 0.00 -0.391 OA ATOM 30 H LIG 1 1.168 0.234 -2.101 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 0.042 -0.521 0.232 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 -1.085 -0.690 -0.796 0.00 0.00 +0.008 C BRANCH 32 33 ATOM 33 C LIG 1 -2.492 -0.742 -0.154 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -2.811 0.567 0.585 0.00 0.00 +0.010 C BRANCH 33 35 ATOM 35 C LIG 1 -3.587 -1.040 -1.216 0.00 0.00 +0.127 C ATOM 36 C LIG 1 -3.445 -2.395 -1.960 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.110 -3.579 -1.042 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -4.733 -2.738 -2.739 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -5.653 -1.534 -2.863 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -5.973 -0.914 -1.484 0.00 0.00 +0.171 C ATOM 41 O LIG 1 -6.257 0.469 -1.740 0.00 0.00 -0.345 OA ATOM 42 C LIG 1 -7.216 1.053 -0.844 0.00 0.00 +0.124 C ATOM 43 C LIG 1 -8.588 0.418 -1.177 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -9.708 0.827 -0.225 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -8.496 -1.120 -1.269 0.00 0.00 +0.011 C ATOM 46 C LIG 1 -7.148 -1.637 -0.798 0.00 0.00 +0.065 C ATOM 47 O LIG 1 -4.866 -1.029 -0.576 0.00 0.00 -0.345 OA BRANCH 42 48 ATOM 48 C LIG 1 -7.166 2.572 -1.099 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 -7.508 3.493 0.086 0.00 0.00 +0.013 C BRANCH 49 50 ATOM 50 C LIG 1 -6.461 3.633 1.213 0.00 0.00 +0.052 C ATOM 51 C LIG 1 -5.036 3.757 0.684 0.00 0.00 +0.015 C BRANCH 50 52 ATOM 52 C LIG 1 -6.589 2.563 2.302 0.00 0.00 +0.133 C ATOM 53 O LIG 1 -7.527 1.768 2.338 0.00 0.00 -0.297 OA ATOM 54 C LIG 1 -5.559 2.562 3.405 0.00 0.00 +0.086 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 42 48 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 25