REMARK Name = BDB041930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.272 0.184 -0.136 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.126 0.957 -1.151 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.170 0.111 -1.933 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.581 0.511 -3.029 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.766 -0.995 -1.291 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.173 -1.460 -0.113 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.495 -2.552 0.695 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.995 -2.359 1.953 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.043 -1.441 1.781 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.077 -0.886 0.492 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.292 -1.228 -0.361 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.128 -0.578 0.087 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.045 -0.529 -0.694 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.026 -1.151 -1.951 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.127 -1.787 -2.414 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.278 -1.819 -1.629 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.528 -1.204 0.515 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 5.824 -2.083 -0.056 0.00 0.00 +0.243 C ATOM 19 N LIG 1 4.487 -2.285 0.259 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.101 -3.612 0.717 0.00 0.00 +0.132 C ATOM 21 O LIG 1 6.681 -2.962 0.021 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.791 -0.240 -1.651 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.252 -0.718 -0.481 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.235 -0.073 0.465 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 7.731 1.242 0.037 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 8.672 1.867 0.959 0.00 0.00 +0.070 C ATOM 27 C LIG 1 8.129 2.964 1.827 0.00 0.00 +0.184 C ATOM 28 O LIG 1 8.826 2.402 2.984 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 9.199 1.220 2.208 0.00 0.00 +0.184 C ATOM 30 C LIG 1 9.613 2.210 -0.161 0.00 0.00 +0.042 C ATOM 31 C LIG 1 8.866 1.090 -0.928 0.00 0.00 +0.087 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.044 -3.820 0.362 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.606 -4.613 1.373 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.115 -5.877 1.070 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.044 -6.365 -0.234 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.455 -5.595 -1.236 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.945 -4.328 -0.941 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.915 2.000 -0.484 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.684 1.724 0.125 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.062 3.261 -1.019 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.328 3.731 -1.881 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.196 3.995 -0.440 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -5.004 3.433 0.485 0.00 0.00 -0.166 NA ATOM 44 N LIG 1 -5.906 4.393 0.751 0.00 0.00 -0.268 N ATOM 45 C LIG 1 -5.716 5.540 0.039 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -4.611 5.316 -0.747 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -6.993 4.160 1.733 0.00 0.00 +0.107 C ATOM 48 C LIG 1 -8.421 4.592 1.496 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -7.611 5.249 2.578 0.00 0.00 +0.029 C ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 50 ATOM 50 C LIG 1 -5.101 -1.369 -1.767 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.161 -0.373 -1.306 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11