REMARK Name = BDB062716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 1.129 1.687 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.859 0.074 2.090 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.216 -0.795 2.881 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.518 0.018 1.514 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.289 -1.133 1.740 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.588 -1.239 1.232 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -3.116 -0.154 0.518 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.358 1.006 0.290 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.041 1.096 0.776 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.187 2.325 0.593 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.288 1.946 0.544 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.978 2.087 -0.443 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.649 3.258 0.011 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -4.081 3.991 -1.038 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.715 3.280 -2.119 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -4.043 3.773 -3.436 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -3.052 2.130 -1.817 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -3.866 3.661 1.443 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -4.453 2.665 2.165 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -4.658 4.757 1.590 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -2.691 3.946 2.069 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.070 1.146 2.105 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 5.569 0.692 -0.747 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.643 -0.699 -0.820 0.00 0.00 +0.091 A ATOM 25 C LIG 1 4.897 -1.499 0.053 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.073 -0.899 1.004 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.986 0.499 1.093 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.740 1.283 0.208 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 7.128 1.025 -2.510 0.00 0.00 +0.277 C ATOM 30 O LIG 1 6.243 1.578 -1.544 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 5.060 -2.846 -0.130 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 4.324 -3.704 0.733 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -3.405 -2.483 1.485 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -3.891 -3.089 0.253 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -3.155 -3.785 -0.680 0.00 0.00 +0.107 A ATOM 36 C LIG 1 -1.690 -4.009 -0.593 0.00 0.00 +0.086 C ATOM 37 N LIG 1 -3.934 -4.210 -1.656 0.00 0.00 -0.241 NA ATOM 38 C LIG 1 -5.199 -3.794 -1.340 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -5.199 -3.101 -0.155 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8