REMARK Name = BDB038552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 -1.533 0.900 0.00 0.00 -0.015 A ATOM 2 C LIG 1 -0.520 -0.978 0.689 0.00 0.00 +0.032 A ATOM 3 C LIG 1 0.570 -1.741 0.239 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.368 -3.111 0.054 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.882 -3.693 0.285 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.957 -2.910 0.698 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.820 -1.119 -0.033 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.989 -1.751 -0.462 0.00 0.00 +0.251 C ATOM 9 O LIG 1 3.239 -2.924 -0.671 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.998 -0.702 -0.653 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.310 -0.838 -1.070 0.00 0.00 +0.019 A ATOM 12 C LIG 1 6.084 0.323 -1.186 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.506 1.579 -0.881 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.170 1.700 -0.449 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.426 0.528 -0.348 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.001 0.328 0.061 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.567 3.048 -0.148 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.750 3.025 0.941 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.817 3.518 -1.179 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.499 4.007 0.109 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 7.516 0.249 -1.647 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 7.652 0.865 -2.919 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 6.834 0.697 -3.416 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 24 C LIG 1 -3.335 0.472 0.589 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -2.941 -0.685 1.307 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -3.678 -1.031 2.458 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -4.761 -0.261 2.892 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -5.129 0.885 2.184 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.420 1.245 1.035 0.00 0.00 +0.025 A BRANCH 24 32 ATOM 30 C LIG 1 -3.612 -0.713 -2.272 0.00 0.00 +0.152 C ATOM 31 N LIG 1 -2.751 0.362 -1.864 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -2.635 0.916 -0.614 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -1.753 1.897 -0.677 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -1.268 1.962 -1.963 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -1.881 1.038 -2.663 0.00 0.00 +0.225 A ENDBRANCH 24 32 BRANCH 28 36 ATOM 36 C LIG 1 -6.281 1.725 2.597 0.00 0.00 +0.242 C ATOM 37 O LIG 1 -6.904 2.398 1.787 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -6.600 1.741 3.926 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -7.293 2.428 4.199 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -5.939 1.453 4.633 0.00 0.00 +0.145 HD ENDBRANCH 28 36 ENDBRANCH 1 25 TORSDOF 7