REMARK Name = BDB056816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.341 0.826 1.245 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.194 -0.492 1.125 0.00 0.00 +0.043 C ATOM 3 C LIG 1 2.459 -0.322 0.258 0.00 0.00 +0.114 C ATOM 4 N LIG 1 3.199 -1.577 0.075 0.00 0.00 -0.301 N ATOM 5 C LIG 1 4.136 -1.785 -0.932 0.00 0.00 +0.218 C ATOM 6 O LIG 1 4.678 -2.881 -1.109 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.943 -2.652 1.028 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.743 -2.095 2.428 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.592 -1.089 2.500 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.428 -0.613 -1.861 0.00 0.00 +0.128 C BRANCH 10 11 ATOM 11 C LIG 1 5.706 -0.779 -2.693 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 O LIG 1 5.732 -2.026 -3.391 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 5.551 -2.723 -2.723 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 7.022 -0.572 -1.910 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 N LIG 1 7.123 -1.330 -0.664 0.00 0.00 -0.328 NA ATOM 16 H LIG 1 8.101 -1.392 -0.383 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 6.815 -2.294 -0.825 0.00 0.00 +0.118 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -1.892 -0.241 2.163 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -0.828 0.704 2.260 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -0.858 1.603 3.361 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.844 1.553 4.349 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -2.848 0.606 4.267 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.869 -0.267 3.187 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -3.873 -1.157 3.131 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -3.031 -1.666 -1.163 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -2.809 -0.784 -0.095 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -2.092 -1.179 1.047 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -1.666 -2.513 1.131 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -1.888 -3.403 0.079 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -2.562 -2.980 -1.066 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -5.300 -1.252 -2.155 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.796 -1.206 -2.378 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 1.258 1.861 1.669 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 1.646 1.593 2.518 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -0.132 1.315 -0.152 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -1.079 2.524 -0.129 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -1.445 2.953 -1.550 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -2.473 3.965 -1.549 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -2.235 4.941 -1.444 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -3.798 3.660 -1.462 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -4.267 2.532 -1.460 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.510 4.809 -1.368 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -5.920 4.605 -1.265 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15