REMARK Name = BDB042963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.032 2.023 0.452 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.630 1.433 -0.759 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.132 1.886 -1.930 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.936 2.957 -1.849 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.281 3.599 -0.720 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.823 3.118 0.457 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.679 0.400 -0.808 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.306 0.882 -0.535 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.601 -0.133 -1.251 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.813 -0.668 -0.448 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.591 0.497 -0.963 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.698 0.490 -2.159 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.327 -1.162 -1.887 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.626 -0.379 -2.048 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.989 0.116 -1.313 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.628 1.284 -2.137 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.961 2.525 -1.304 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.838 0.855 -2.973 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.720 -0.238 0.015 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 6.172 -0.706 -0.139 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 N LIG 1 6.633 -1.392 1.081 0.00 0.00 -0.303 NA ATOM 22 C LIG 1 7.390 -2.600 0.742 0.00 0.00 +0.105 C BRANCH 21 23 ATOM 23 C LIG 1 7.453 -0.537 1.972 0.00 0.00 +0.112 C BRANCH 23 24 ATOM 24 C LIG 1 6.773 0.720 2.543 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 O LIG 1 5.667 0.377 3.369 0.00 0.00 -0.394 OA ATOM 26 H LIG 1 5.182 1.199 3.555 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -2.614 1.613 1.698 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -4.043 -0.384 2.000 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -2.816 0.294 2.044 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -1.690 -0.368 2.558 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -1.771 -1.702 2.959 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -2.989 -2.364 2.887 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -3.072 -3.638 3.289 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.128 -1.716 2.431 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -6.007 -0.088 0.517 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -5.317 0.285 1.677 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -5.732 1.084 2.511 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -7.362 0.448 0.275 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -8.356 0.029 1.361 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.375 1.959 0.052 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -6.057 -2.284 -0.653 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -5.420 -0.906 -0.550 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 14