REMARK Name = BDB001543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.433 2.533 2.450 0.00 0.00 -0.297 N ATOM 2 H LIG 1 1.137 2.594 3.418 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.839 2.347 2.381 0.00 0.00 +0.164 A ATOM 4 C LIG 1 3.635 3.060 3.259 0.00 0.00 +0.181 A ATOM 5 F LIG 1 3.114 3.873 4.189 0.00 0.00 -0.200 F ATOM 6 C LIG 1 4.989 2.886 3.148 0.00 0.00 +0.156 A ATOM 7 N LIG 1 5.555 2.068 2.240 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 4.726 1.401 1.418 0.00 0.00 +0.221 A ATOM 9 N LIG 1 3.389 1.525 1.464 0.00 0.00 -0.196 NA BRANCH 8 10 ATOM 10 N LIG 1 5.357 0.581 0.489 0.00 0.00 -0.284 N ATOM 11 H LIG 1 6.357 0.664 0.597 0.00 0.00 +0.155 HD BRANCH 10 12 ATOM 12 C LIG 1 4.899 -0.334 -0.466 0.00 0.00 +0.034 A ATOM 13 C LIG 1 3.560 -0.720 -0.597 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.152 -1.609 -1.599 0.00 0.00 +0.047 A ATOM 15 C LIG 1 4.090 -2.119 -2.485 0.00 0.00 +0.117 A ATOM 16 C LIG 1 5.424 -1.756 -2.383 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.823 -0.866 -1.381 0.00 0.00 +0.027 A BRANCH 15 18 ATOM 18 O LIG 1 3.738 -2.984 -3.477 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 2.775 -3.109 -3.449 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 C LIG 1 -1.644 1.120 -0.092 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -0.371 1.363 -0.613 0.00 0.00 +0.015 A ATOM 22 C LIG 1 0.653 1.826 0.221 0.00 0.00 +0.024 A ATOM 23 C LIG 1 0.433 2.047 1.585 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -0.865 1.851 2.083 0.00 0.00 +0.024 A ATOM 25 C LIG 1 -1.897 1.387 1.257 0.00 0.00 +0.015 A BRANCH 20 28 ATOM 26 N LIG 1 -3.581 -0.288 -0.428 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -3.346 -0.602 0.502 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.708 0.615 -1.007 0.00 0.00 +0.248 C ATOM 29 O LIG 1 -2.699 0.998 -2.170 0.00 0.00 -0.270 OA BRANCH 26 32 ATOM 30 C LIG 1 -5.006 -2.304 1.102 0.00 0.00 +0.045 C ATOM 31 C LIG 1 -5.417 -1.883 -0.283 0.00 0.00 -0.029 A ATOM 32 C LIG 1 -4.711 -0.904 -1.019 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -5.163 -0.567 -2.300 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -6.286 -1.186 -2.855 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.977 -2.151 -2.134 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.546 -2.497 -0.856 0.00 0.00 +0.005 A ENDBRANCH 26 32 ENDBRANCH 20 28 ENDBRANCH 1 23 TORSDOF 7