REMARK Name = BDB041394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.856 1.944 1.224 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.507 3.020 0.364 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.824 3.307 0.050 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.932 4.444 -0.826 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.286 4.982 -1.160 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.838 2.490 0.606 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.540 1.402 1.445 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.570 4.139 -0.425 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.200 1.162 1.747 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.288 1.603 1.593 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 5.204 0.328 -0.524 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.318 -1.089 -0.306 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 4.253 -1.755 -0.845 0.00 0.00 +0.144 A ATOM 14 C LIG 1 2.938 -1.555 -0.424 0.00 0.00 +0.100 A ATOM 15 N LIG 1 1.897 -2.250 -0.962 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 2.181 -3.142 -1.928 0.00 0.00 +0.213 A ATOM 17 C LIG 1 3.460 -3.419 -2.385 0.00 0.00 +0.070 A ATOM 18 C LIG 1 2.612 -0.643 0.745 0.00 0.00 +0.144 C ATOM 19 N LIG 1 2.962 0.781 0.567 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 4.519 -2.713 -1.820 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.426 0.991 0.637 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 7.441 0.294 -1.747 0.00 0.00 +0.007 C ATOM 23 C LIG 1 6.641 0.882 -0.586 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 1.096 -3.796 -2.428 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 1.388 -4.353 -3.164 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -2.691 0.564 2.011 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.647 0.017 0.930 0.00 0.00 -0.033 A ATOM 28 C LIG 1 -3.256 -0.856 -0.129 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -1.843 -1.363 -0.307 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -4.267 -1.265 -1.043 0.00 0.00 +0.117 A ATOM 31 N LIG 1 -4.176 -2.086 -2.140 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -5.373 -2.174 -2.698 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -6.217 -1.426 -1.968 0.00 0.00 -0.246 N ATOM 34 C LIG 1 -7.593 -1.312 -2.376 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -5.582 -0.832 -0.909 0.00 0.00 +0.107 A ATOM 36 C LIG 1 -5.981 0.013 0.124 0.00 0.00 +0.068 A ATOM 37 CL LIG 1 -7.603 0.544 0.334 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 -4.998 0.426 1.031 0.00 0.00 +0.026 A ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 -2.303 -0.517 3.035 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -3.499 -1.089 3.742 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.838 -2.260 3.760 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.189 -0.170 4.446 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.898 -0.692 4.880 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 7 26 TORSDOF 9