REMARK Name = BDB035581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.549 -0.270 -0.599 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.154 -0.145 -0.418 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.234 -1.156 -0.721 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.743 -2.366 -1.210 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.112 -2.542 -1.457 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.989 -1.498 -1.127 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.164 -0.963 -0.543 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.801 0.229 -0.179 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.355 1.332 0.085 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.245 -0.043 -0.166 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.283 0.825 0.127 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.590 0.327 0.060 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.803 -1.032 -0.279 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.735 -1.901 -0.575 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.448 -1.371 -0.517 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.131 -2.025 -0.790 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.965 -3.346 -0.921 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.471 -4.185 0.030 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.347 -3.702 -2.082 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.274 -3.676 -1.076 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.775 1.224 0.362 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.362 0.854 1.646 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.631 0.921 2.355 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.613 1.521 2.054 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.528 3.061 1.958 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.337 3.006 0.645 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.688 1.532 0.944 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.079 0.984 3.399 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.637 0.481 1.586 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.489 1.461 1.256 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.551 0.944 -0.224 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -6.054 0.613 0.107 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.452 2.068 -1.331 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.673 3.195 -1.358 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.756 3.699 -0.366 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.945 3.810 -2.548 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -4.828 3.107 -3.219 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.146 2.008 -2.455 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.735 0.150 2.750 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.573 0.949 2.576 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.561 -3.805 -1.921 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.852 -4.248 -2.503 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.943 -3.999 -2.372 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -5.263 -5.011 -3.437 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -5.387 -3.546 -3.736 0.00 0.00 +0.024 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10