REMARK Name = BDB041698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.250 0.324 1.633 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.114 0.169 0.362 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.520 0.857 -0.895 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.672 0.333 -2.006 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.918 2.119 -0.736 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.603 2.514 0.572 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.158 3.744 1.050 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.578 3.593 2.275 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.982 2.391 2.697 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.667 1.947 4.078 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.646 1.681 1.672 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 0.917 -1.815 1.074 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -0.101 -0.878 0.860 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.114 -0.676 1.816 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -1.092 -1.455 2.988 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.076 -2.379 3.214 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.928 -2.551 2.265 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 2.073 -1.605 -1.130 0.00 0.00 +0.245 C ATOM 19 N LIG 1 1.965 -2.062 0.164 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.696 -2.675 0.493 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 1.222 -0.992 -1.765 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 3.276 -2.499 -3.027 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.361 -1.987 -1.787 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 4.668 -1.730 -1.080 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.801 -0.368 -0.537 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.031 -0.243 0.284 0.00 0.00 +0.113 C ATOM 27 C LIG 1 7.137 0.639 -0.326 0.00 0.00 +0.175 C ATOM 28 O LIG 1 7.298 0.350 -1.716 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.106 0.649 -2.459 0.00 0.00 +0.175 C ATOM 30 C LIG 1 4.819 0.654 -1.606 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -1.387 5.061 0.560 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -0.569 6.110 1.007 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -0.798 7.415 0.568 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.858 7.684 -0.297 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.692 6.652 -0.722 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.465 5.342 -0.289 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.414 -1.226 0.031 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.126 -1.537 -0.893 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -4.161 -2.030 0.852 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -4.704 -1.629 1.875 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.289 -3.450 0.432 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -3.245 -4.113 -0.227 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -3.377 -5.465 -0.588 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.574 -6.135 -0.287 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.608 -5.477 0.383 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.462 -4.139 0.750 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -2.251 -6.172 -1.302 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -1.028 -5.886 -0.772 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.359 -7.530 -1.271 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.178 -5.833 -2.618 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -1.328 2.727 -1.934 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -0.021 2.061 -2.346 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 10