REMARK Name = BDB038608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.058 -0.802 0.936 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.790 -0.235 1.107 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.655 -0.926 0.704 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.754 -2.169 0.198 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.958 -2.774 0.056 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.122 -2.097 0.412 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.383 -0.323 0.788 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.816 -0.937 0.428 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.067 -2.060 0.032 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.872 0.067 0.615 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.288 1.244 1.067 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.064 2.360 1.318 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.445 2.262 1.107 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.042 1.061 0.652 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.233 -0.056 0.397 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.185 1.059 1.196 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.536 0.993 0.432 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.928 1.832 -0.695 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 5.485 1.475 -1.545 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.381 1.885 -0.906 0.00 0.00 +0.121 C BRANCH 20 21 ATOM 21 C LIG 1 7.968 0.612 -1.526 0.00 0.00 +0.124 C ATOM 22 C LIG 1 9.481 0.732 -1.877 0.00 0.00 +0.042 C ATOM 23 C LIG 1 9.629 -0.736 -1.439 0.00 0.00 +0.006 C ATOM 24 C LIG 1 8.389 -0.527 -0.551 0.00 0.00 +0.042 C ATOM 25 F LIG 1 7.186 0.210 -2.562 0.00 0.00 -0.241 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.554 1.252 0.779 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -5.287 -0.051 1.272 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.236 -0.637 2.134 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -7.403 0.040 2.504 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.646 1.327 2.026 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.721 1.931 1.171 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -4.930 0.608 -2.231 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -4.350 1.642 -1.417 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.631 1.957 -0.110 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.893 2.998 0.230 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -3.102 3.339 -0.841 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -3.389 2.518 -1.822 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -8.837 2.026 2.411 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.808 2.583 2.716 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -2.944 -4.178 -0.515 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.012 -4.665 -1.465 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.932 -5.231 -0.075 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9