REMARK Name = BDB038802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.503 -0.666 2.310 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -4.010 0.390 1.518 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.806 0.287 0.793 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.059 -0.904 0.883 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -2.531 -1.956 1.667 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.738 -1.838 2.370 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.347 1.435 -0.015 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.974 1.776 -1.247 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.469 2.925 -1.894 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.038 3.338 -3.038 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.401 3.676 -1.406 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.790 3.311 -0.217 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.268 2.204 0.476 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -4.194 0.946 -1.863 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -4.041 -0.596 -2.062 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.960 -0.462 -3.290 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -4.463 0.990 -3.401 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 19 ATOM 18 C LIG 1 -6.957 -0.316 1.996 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -5.843 -0.496 3.051 0.00 0.00 +0.087 C ATOM 20 C LIG 1 -6.229 -1.699 3.937 0.00 0.00 +0.027 C BRANCH 19 21 ATOM 21 C LIG 1 -5.772 0.702 4.011 0.00 0.00 +0.315 C ATOM 22 O LIG 1 -4.820 1.026 4.705 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 -6.924 1.397 4.115 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -6.716 2.092 4.775 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 4 25 ATOM 25 O LIG 1 -0.911 -0.947 0.138 0.00 0.00 -0.488 OA BRANCH 25 26 ATOM 26 C LIG 1 0.102 -1.900 0.460 0.00 0.00 +0.175 C ATOM 27 C LIG 1 1.184 -1.778 -0.611 0.00 0.00 +0.066 C ATOM 28 C LIG 1 1.897 -0.475 -0.246 0.00 0.00 +0.077 C ATOM 29 C LIG 1 1.847 -0.421 1.288 0.00 0.00 +0.026 C ATOM 30 C LIG 1 0.866 -1.513 1.725 0.00 0.00 +0.046 C BRANCH 28 31 ATOM 31 N LIG 1 3.243 -0.422 -0.783 0.00 0.00 -0.310 N ATOM 32 H LIG 1 3.440 -0.974 -1.614 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 4.010 0.729 -0.662 0.00 0.00 +0.252 C ATOM 34 O LIG 1 3.682 1.690 0.026 0.00 0.00 -0.272 OA BRANCH 33 35 ATOM 35 C LIG 1 5.327 0.641 -1.428 0.00 0.00 +0.200 C ATOM 36 C LIG 1 6.355 -0.206 -0.699 0.00 0.00 +0.073 C ATOM 37 C LIG 1 7.661 0.318 -1.263 0.00 0.00 +0.023 C ATOM 38 C LIG 1 8.937 0.307 -0.384 0.00 0.00 +0.022 C ATOM 39 C LIG 1 9.313 -1.019 -1.082 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.451 -0.555 -2.278 0.00 0.00 +0.022 C ATOM 41 N LIG 1 7.469 1.668 -1.824 0.00 0.00 -0.307 NA ATOM 42 H LIG 1 7.626 1.717 -2.833 0.00 0.00 +0.123 HD ATOM 43 C LIG 1 6.041 1.979 -1.577 0.00 0.00 +0.131 C ATOM 44 F LIG 1 5.133 0.090 -2.670 0.00 0.00 -0.231 F ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 9