REMARK Name = BDB041370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.478 0.813 1.426 0.00 0.00 -0.039 A ATOM 2 C LIG 1 2.099 2.059 1.227 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.368 3.201 0.823 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.011 3.076 0.631 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -0.691 4.584 0.117 0.00 0.00 -0.096 S ATOM 6 C LIG 1 0.812 5.378 0.167 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.687 1.849 0.853 0.00 0.00 -0.019 A ATOM 8 C LIG 1 1.824 4.535 0.556 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.095 0.741 1.257 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.358 -0.389 1.793 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 5.333 -0.525 2.360 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.792 -0.746 0.975 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.662 -1.022 -0.105 0.00 0.00 +0.116 A ATOM 14 N LIG 1 7.030 -1.142 -0.127 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.405 -1.408 -1.371 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 6.293 -1.452 -2.126 0.00 0.00 -0.247 N ATOM 17 C LIG 1 6.409 -1.718 -3.534 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.164 -1.224 -1.387 0.00 0.00 +0.089 A ATOM 19 C LIG 1 3.805 -1.168 -1.694 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.940 -0.888 -0.634 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.400 -0.672 0.687 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 1.647 -1.726 2.082 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 0.844 -1.715 3.356 0.00 0.00 +0.306 C ATOM 24 O LIG 1 1.008 -0.944 4.286 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.084 -2.700 3.389 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -0.123 -3.259 2.584 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.185 1.670 0.672 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.581 1.405 -0.722 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -4.023 1.622 -0.952 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -4.920 0.368 -1.097 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -4.814 -0.465 0.062 0.00 0.00 -0.485 OA ATOM 32 C LIG 1 -3.751 -1.322 0.096 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -2.491 -1.135 -0.486 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -1.490 -2.058 -0.351 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -1.754 -3.130 0.408 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -2.940 -3.386 1.049 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -3.960 -2.459 0.880 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -2.109 0.118 -1.255 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -6.397 0.656 -1.277 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -7.163 1.563 -0.347 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -6.956 1.964 -1.782 0.00 0.00 +0.007 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -0.688 -3.956 0.569 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -0.105 -3.615 -0.137 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9