REMARK Name = BDB001264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.837 0.019 0.870 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.537 -1.125 0.107 0.00 0.00 +0.054 A ATOM 3 C LIG 1 1.172 -1.323 -1.127 0.00 0.00 +0.019 A ATOM 4 C LIG 1 2.079 -0.384 -1.618 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.384 0.761 -0.875 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.746 0.959 0.362 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.203 0.137 2.080 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 0.591 1.202 2.943 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 -0.704 0.954 5.266 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -0.121 1.067 4.222 0.00 0.00 -0.065 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 S LIG 1 -0.618 -2.383 0.661 0.00 0.00 -0.086 S BRANCH 11 12 ATOM 12 C LIG 1 -2.165 -1.674 0.099 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -3.105 -1.087 0.962 0.00 0.00 -0.027 A ATOM 14 C LIG 1 -2.902 -0.940 2.454 0.00 0.00 +0.036 C ATOM 15 C LIG 1 -4.169 -1.308 3.226 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -5.453 -0.701 2.654 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -5.245 0.143 1.397 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -4.301 -0.538 0.429 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -4.559 -0.585 -0.951 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -3.634 -1.201 -1.792 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.454 -1.742 -1.270 0.00 0.00 +0.019 A BRANCH 19 22 ATOM 22 O LIG 1 -5.727 -0.007 -1.367 0.00 0.00 -0.481 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.031 -0.052 -2.755 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 -7.359 0.631 -3.021 0.00 0.00 +0.343 C ATOM 25 O LIG 1 -8.108 1.167 -2.221 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -7.687 0.603 -4.333 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -8.551 1.068 -4.362 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 5 28 ATOM 28 C LIG 1 3.339 1.810 -1.404 0.00 0.00 +0.264 C BRANCH 28 29 ATOM 29 O LIG 1 4.336 1.282 -2.283 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 5.492 0.797 -1.738 0.00 0.00 +0.121 A ATOM 31 C LIG 1 5.707 0.496 -0.394 0.00 0.00 +0.046 A ATOM 32 C LIG 1 6.942 -0.011 0.026 0.00 0.00 +0.016 A ATOM 33 C LIG 1 7.977 -0.235 -0.894 0.00 0.00 +0.055 A ATOM 34 C LIG 1 7.754 0.068 -2.243 0.00 0.00 +0.016 A ATOM 35 C LIG 1 6.519 0.573 -2.659 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 9.315 -0.760 -0.434 0.00 0.00 +0.417 C ATOM 37 F LIG 1 9.961 -1.490 -1.387 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.225 -1.572 0.656 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.170 0.240 -0.085 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 13