REMARK Name = BDB047429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.427 -0.939 0.081 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.182 -2.294 -0.096 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -1.089 -2.826 0.181 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.153 -2.025 0.624 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.872 -0.663 0.818 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.602 -0.130 0.551 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.450 -2.593 0.922 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -4.500 -1.736 1.517 0.00 0.00 +0.121 C ATOM 9 C LIG 1 -5.490 -2.551 2.379 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -6.048 -3.699 1.664 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 -6.581 -3.391 0.852 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -4.952 -4.573 1.224 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -3.839 -3.859 0.438 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -3.301 -4.453 -0.499 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -5.247 -0.935 0.423 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -6.082 0.047 1.039 0.00 0.00 -0.372 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.801 0.812 0.063 0.00 0.00 +0.215 C BRANCH 17 18 ATOM 18 C LIG 1 -7.730 1.799 0.730 0.00 0.00 +0.067 A ATOM 19 N LIG 1 -8.968 1.947 0.190 0.00 0.00 -0.258 NA ATOM 20 C LIG 1 -9.795 2.847 0.764 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -9.450 3.622 1.857 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -8.179 3.468 2.397 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -7.303 2.550 1.825 0.00 0.00 +0.025 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 1.614 -0.301 -0.138 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.574 -0.991 -0.938 0.00 0.00 +0.231 C BRANCH 25 26 ATOM 26 C LIG 1 3.746 -0.055 -1.214 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 4.528 0.267 0.059 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 O LIG 1 5.557 1.228 -0.173 0.00 0.00 -0.375 OA BRANCH 28 29 ATOM 29 C LIG 1 6.687 0.701 -0.876 0.00 0.00 +0.198 C BRANCH 29 31 ATOM 30 C LIG 1 8.931 1.481 -1.748 0.00 0.00 +0.125 A ATOM 31 C LIG 1 7.850 1.671 -0.865 0.00 0.00 +0.020 A ATOM 32 C LIG 1 7.895 2.741 0.047 0.00 0.00 +0.009 A ATOM 33 C LIG 1 8.978 3.618 0.067 0.00 0.00 +0.001 A ATOM 34 C LIG 1 10.037 3.431 -0.815 0.00 0.00 +0.004 A ATOM 35 C LIG 1 10.018 2.362 -1.717 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 9.847 0.240 -3.572 0.00 0.00 +0.277 C ATOM 37 O LIG 1 8.832 0.398 -2.587 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13