REMARK Name = BDB011758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.141 1.491 -0.812 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.061 0.868 0.575 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.426 1.381 1.589 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.951 -0.209 0.650 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.553 -1.525 0.163 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.541 -1.728 -0.729 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.941 -3.034 -1.077 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.278 -4.142 -0.566 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -0.800 -3.969 0.283 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 0.775 -5.726 -1.014 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 1.189 -0.643 -1.391 0.00 0.00 -0.263 N ATOM 12 C LIG 1 2.558 -0.537 -1.663 0.00 0.00 +0.251 C ATOM 13 O LIG 1 3.027 0.267 -2.467 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -1.210 -2.678 0.635 0.00 0.00 +0.027 A ATOM 15 C LIG 1 0.301 0.416 -1.873 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 3.532 -1.340 -0.881 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.569 -1.985 -1.561 0.00 0.00 +0.015 A ATOM 18 C LIG 1 5.507 -2.735 -0.848 0.00 0.00 +0.023 A ATOM 19 C LIG 1 5.459 -2.798 0.548 0.00 0.00 +0.025 A ATOM 20 C LIG 1 4.402 -2.172 1.216 0.00 0.00 +0.023 A ATOM 21 C LIG 1 3.457 -1.420 0.513 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 6.326 -3.647 1.244 0.00 0.00 -0.358 N ATOM 23 H LIG 1 7.214 -3.803 0.776 0.00 0.00 +0.142 HD ATOM 24 H LIG 1 6.445 -3.405 2.223 0.00 0.00 +0.142 HD ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 26 ATOM 25 C LIG 1 1.491 3.355 -1.727 0.00 0.00 +0.230 C ATOM 26 N LIG 1 1.291 2.397 -0.761 0.00 0.00 -0.301 N ATOM 27 H LIG 1 2.011 2.197 -0.078 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 0.678 3.532 -2.635 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 2.829 4.136 -1.623 0.00 0.00 +0.137 C ATOM 30 C LIG 1 3.123 4.642 -0.211 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 2.056 6.373 -2.329 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.884 5.214 -2.644 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 2.527 4.804 -3.513 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -1.923 -0.081 1.747 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.379 -0.375 1.389 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.208 -1.154 2.269 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -5.542 -1.433 1.879 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -6.381 -2.214 2.692 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -5.933 -2.723 3.908 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.641 -2.450 4.326 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.041 -0.924 0.678 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -5.255 -0.117 -0.140 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -3.796 -1.677 3.523 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.939 0.181 0.211 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 -3.132 1.009 -0.527 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -3.713 1.690 -1.634 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8