REMARK Name = BDB024935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.468 0.055 0.913 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.553 0.814 0.160 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.880 2.213 -0.211 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.007 2.266 -1.258 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.703 3.028 -0.770 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.427 2.706 -0.026 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.158 1.241 -0.210 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.856 0.746 -0.436 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.318 1.443 -0.560 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.273 0.540 -0.733 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.737 -0.735 -0.763 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.629 -0.617 -0.557 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.670 -1.545 -0.474 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.960 -1.048 -0.244 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.225 0.322 -0.101 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.303 -1.091 1.317 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.418 -2.004 -1.015 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.505 -2.346 0.022 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.616 -3.233 -0.553 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.061 -4.237 -1.564 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.427 -3.543 -2.772 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.894 -2.140 -2.469 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.371 -3.904 0.570 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.411 -3.498 1.061 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.761 -4.996 1.061 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.347 -5.291 1.791 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.555 0.045 2.002 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.604 0.758 1.209 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.723 0.911 -0.907 0.00 0.00 +0.212 C BRANCH 29 30 ATOM 30 C LIG 1 -3.429 1.373 0.354 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -2.866 2.176 1.373 0.00 0.00 +0.072 A ATOM 32 C LIG 1 -3.567 2.610 2.496 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.634 3.371 3.233 0.00 0.00 +0.142 A ATOM 34 N LIG 1 -1.437 3.429 2.647 0.00 0.00 -0.181 NA ATOM 35 C LIG 1 -4.914 2.252 2.654 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -5.503 1.477 1.660 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.793 1.135 1.780 0.00 0.00 -0.205 F ATOM 38 N LIG 1 -1.604 2.702 1.528 0.00 0.00 -0.277 N ATOM 39 H LIG 1 -0.811 2.576 0.901 0.00 0.00 +0.189 HD ATOM 40 C LIG 1 -4.792 1.053 0.540 0.00 0.00 +0.047 A ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 O LIG 1 -2.764 1.989 -1.843 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 -1.916 2.462 -1.741 0.00 0.00 +0.211 HD ENDBRANCH 29 41 ENDBRANCH 10 29 TORSDOF 7