REMARK Name = BDB054779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.048 -0.764 0.552 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.284 -1.090 1.970 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.084 -2.087 2.096 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.576 -0.628 2.541 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.309 -1.372 0.065 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.380 -2.755 0.425 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.313 -3.236 -0.060 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.514 -0.645 0.687 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.840 -0.829 -0.099 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.859 0.178 0.453 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.736 0.671 -0.492 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -4.612 0.403 -1.461 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.894 0.514 1.635 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.657 1.760 -0.206 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -7.146 1.403 -0.422 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -7.614 0.302 0.548 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -7.385 0.925 -1.871 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.967 2.679 -0.181 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -8.596 3.261 -1.062 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.952 3.193 1.084 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -8.520 4.012 1.257 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.537 2.723 1.880 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 -3.737 -2.838 1.252 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.389 -2.281 -0.132 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -4.594 -2.440 -1.068 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 2.214 -1.260 -0.357 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 3.571 -0.721 -0.203 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.825 0.714 -0.411 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.550 1.625 0.806 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.047 1.273 -1.623 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.335 0.798 -0.765 0.00 0.00 +0.135 C ATOM 32 N LIG 1 6.225 0.170 0.222 0.00 0.00 -0.264 N ATOM 33 C LIG 1 5.792 -0.910 0.994 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.525 -1.508 1.788 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 4.294 -1.268 0.958 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 7.623 0.462 0.097 0.00 0.00 +0.107 A ATOM 37 C LIG 1 8.081 1.787 0.098 0.00 0.00 +0.148 A ATOM 38 F LIG 1 7.222 2.804 0.272 0.00 0.00 -0.203 F ATOM 39 C LIG 1 9.435 2.098 -0.032 0.00 0.00 +0.040 A ATOM 40 C LIG 1 10.372 1.077 -0.173 0.00 0.00 +0.006 A ATOM 41 C LIG 1 9.943 -0.247 -0.187 0.00 0.00 +0.040 A ATOM 42 C LIG 1 8.585 -0.547 -0.056 0.00 0.00 +0.148 A ATOM 43 F LIG 1 8.220 -1.831 -0.189 0.00 0.00 -0.203 F ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13