REMARK Name = BDB019945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.283 0.914 0.251 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.264 1.875 0.528 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.608 1.649 0.200 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.954 0.433 -0.409 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.984 -0.534 -0.721 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.643 -0.280 -0.388 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.631 2.658 0.496 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.154 3.537 -0.470 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -5.117 4.466 -0.164 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -5.562 4.528 1.107 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -5.102 3.708 2.117 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.128 2.766 1.805 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.664 3.478 -1.913 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.309 3.601 -2.029 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.180 4.455 -2.716 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.982 2.301 -2.535 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.946 0.146 0.879 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.579 -0.791 0.897 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.125 1.223 0.627 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.487 2.389 0.733 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.345 0.321 1.228 0.00 0.00 +0.107 C BRANCH 21 27 ATOM 22 C LIG 1 4.843 -0.274 -2.272 0.00 0.00 +0.155 A ATOM 23 C LIG 1 5.939 0.591 -2.215 0.00 0.00 +0.165 A ATOM 24 F LIG 1 6.773 0.693 -3.261 0.00 0.00 -0.202 F ATOM 25 C LIG 1 6.192 1.363 -1.087 0.00 0.00 +0.042 A ATOM 26 C LIG 1 5.344 1.273 0.015 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.235 0.407 -0.004 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.998 -0.363 -1.161 0.00 0.00 +0.054 A BRANCH 22 30 ATOM 29 C LIG 1 3.527 -1.759 -3.590 0.00 0.00 +0.277 C ATOM 30 O LIG 1 4.704 -0.980 -3.437 0.00 0.00 -0.492 OA ENDBRANCH 22 30 ENDBRANCH 21 27 BRANCH 21 31 ATOM 31 C LIG 1 3.720 -0.776 2.201 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.057 -1.485 2.229 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.822 -2.234 1.809 0.00 0.00 +0.006 C ENDBRANCH 21 31 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 34 ATOM 34 C LIG 1 -2.377 -1.824 -1.409 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 N LIG 1 -3.097 -2.715 -0.527 0.00 0.00 -0.278 N ATOM 36 C LIG 1 -4.443 -2.724 -0.321 0.00 0.00 +0.278 C ATOM 37 N LIG 1 -5.390 -2.177 -0.979 0.00 0.00 -0.253 NA ATOM 38 H LIG 1 -5.019 -1.692 -1.793 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 -4.752 -3.453 0.787 0.00 0.00 -0.464 OA ATOM 40 C LIG 1 -3.556 -4.104 1.234 0.00 0.00 +0.251 C ATOM 41 C LIG 1 -2.421 -3.326 0.594 0.00 0.00 +0.151 C ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9