REMARK Name = BDB045160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.132 -0.528 1.087 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.762 -0.593 1.361 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.039 -1.782 1.180 0.00 0.00 -0.044 A ATOM 4 C LIG 1 0.708 -2.913 0.704 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.073 -2.855 0.426 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.785 -1.667 0.617 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.694 0.698 1.310 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.101 0.852 1.105 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.406 1.185 -0.354 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.161 3.981 -1.026 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.540 2.569 -0.853 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.856 1.404 -0.582 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.742 0.351 -0.535 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.917 0.901 -0.782 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.863 2.256 -0.985 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 9.233 0.273 -0.861 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.352 -1.112 -0.665 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.598 -1.741 -0.734 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.742 -0.993 -1.001 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.642 0.383 -1.199 0.00 0.00 +0.001 A ATOM 21 C LIG 1 10.395 1.011 -1.130 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.440 -1.825 1.471 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -2.261 -1.245 0.316 0.00 0.00 +0.010 C BRANCH 23 24 ATOM 24 C LIG 1 -3.769 -1.344 0.558 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -4.348 -0.693 1.830 0.00 0.00 +0.119 C ATOM 26 C LIG 1 -5.838 -0.591 1.508 0.00 0.00 +0.126 C ATOM 27 N LIG 1 -5.899 -0.504 0.057 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -7.022 -0.211 -0.681 0.00 0.00 +0.408 C ATOM 29 O LIG 1 -7.016 -0.125 -1.905 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -4.605 -0.719 -0.559 0.00 0.00 +0.115 C BRANCH 25 31 ATOM 31 C LIG 1 -3.834 0.690 2.153 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -3.262 1.469 1.412 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.086 1.032 3.434 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -3.712 1.935 3.520 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 28 35 ATOM 35 O LIG 1 -8.139 -0.042 0.132 0.00 0.00 -0.411 OA BRANCH 35 36 ATOM 36 C LIG 1 -9.325 0.293 -0.530 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -9.471 1.532 -1.154 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -10.688 1.853 -1.754 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -11.749 0.945 -1.712 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.598 -0.284 -1.067 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -10.383 -0.612 -0.466 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12