REMARK Name = BDB054309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.631 0.117 -1.752 0.00 0.00 +0.233 C ENDROOT BRANCH 1 4 ATOM 2 O LIG 1 -4.435 -2.026 -2.336 0.00 0.00 -0.270 OA ATOM 3 C LIG 1 -4.634 -1.357 -1.331 0.00 0.00 +0.245 C ATOM 4 N LIG 1 -3.850 -0.286 -0.977 0.00 0.00 -0.287 N ATOM 5 H LIG 1 -3.918 0.094 -0.038 0.00 0.00 +0.151 HD BRANCH 3 6 ATOM 6 C LIG 1 -5.745 -1.703 -0.403 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -6.362 -0.743 0.410 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -7.406 -1.117 1.264 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -7.836 -2.443 1.298 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 -9.119 -2.897 2.350 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 -7.238 -3.401 0.481 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -6.197 -3.030 -0.373 0.00 0.00 +0.014 A ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 13 ATOM 13 C LIG 1 -3.136 0.617 -3.111 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -3.998 1.474 -3.277 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.609 0.014 -4.195 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -3.119 0.390 -4.942 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 1 17 ATOM 17 C LIG 1 -2.077 1.291 -0.940 0.00 0.00 +0.340 C ATOM 18 O LIG 1 -2.189 1.410 0.277 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.401 2.218 -1.643 0.00 0.00 -0.479 OA ATOM 20 H LIG 1 -1.050 2.844 -0.975 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 -1.605 -1.035 -1.794 0.00 0.00 +0.086 C BRANCH 21 22 ATOM 22 C LIG 1 -0.177 -0.646 -2.066 0.00 0.00 -0.019 A ATOM 23 C LIG 1 0.831 -0.330 -1.095 0.00 0.00 +0.003 A ATOM 24 C LIG 1 1.999 -0.022 -1.790 0.00 0.00 +0.050 A ATOM 25 C LIG 1 3.186 0.347 -1.145 0.00 0.00 +0.071 A ATOM 26 C LIG 1 3.194 0.406 0.254 0.00 0.00 +0.123 A ATOM 27 C LIG 1 2.040 0.101 0.973 0.00 0.00 +0.046 A ATOM 28 N LIG 1 1.725 -0.162 -3.129 0.00 0.00 -0.360 N ATOM 29 H LIG 1 2.394 -0.009 -3.871 0.00 0.00 +0.165 HD ATOM 30 C LIG 1 0.858 -0.268 0.312 0.00 0.00 +0.014 A ATOM 31 C LIG 1 0.423 -0.542 -3.306 0.00 0.00 +0.087 A BRANCH 26 32 ATOM 32 O LIG 1 4.399 0.777 0.788 0.00 0.00 -0.487 OA BRANCH 32 33 ATOM 33 C LIG 1 4.492 0.832 2.211 0.00 0.00 +0.264 C BRANCH 33 34 ATOM 34 C LIG 1 5.906 1.204 2.593 0.00 0.00 -0.010 A ATOM 35 C LIG 1 6.159 2.307 3.420 0.00 0.00 +0.007 A ATOM 36 C LIG 1 7.467 2.631 3.788 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.533 1.855 3.336 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.294 0.754 2.516 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.987 0.429 2.148 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11