REMARK Name = BDB040102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.342 -0.610 0.876 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.824 0.115 1.155 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.129 0.804 2.111 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.734 -0.085 0.020 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.004 0.424 -0.172 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.680 0.087 -1.355 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.045 -0.747 -2.307 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.750 -1.259 -2.095 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.111 -0.910 -0.908 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.243 -1.294 -0.406 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.780 -1.621 2.075 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.602 -1.483 1.301 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.495 -0.711 1.704 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.581 -0.055 2.933 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.726 -0.161 3.723 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.806 -0.930 3.298 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.028 -2.494 1.564 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.812 -3.347 2.597 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.781 -4.497 1.711 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.709 -3.883 0.955 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.943 -1.694 0.626 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.209 -1.364 -0.483 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.259 1.315 0.023 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.200 0.821 0.992 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.522 -0.482 1.277 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.415 -0.485 2.248 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.674 0.815 2.603 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.938 1.587 1.841 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.073 -2.143 -3.107 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.729 -3.352 -2.585 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.086 -1.598 -3.569 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.831 -2.405 -4.204 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.075 0.619 -1.605 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 -5.042 2.068 -1.794 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 -4.455 2.288 -2.597 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -6.386 2.659 -1.860 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -7.037 2.655 -0.447 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -7.378 4.143 -0.668 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -6.210 4.196 -1.675 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -7.214 2.237 -3.059 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8