REMARK Name = BDB041940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.186 -0.360 -0.634 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.399 -1.003 -1.334 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.376 -1.691 -0.344 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.924 -2.754 -0.644 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.698 -0.995 0.844 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.837 0.045 1.219 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.957 0.988 2.237 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.735 1.521 2.533 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.970 1.189 1.491 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.619 0.296 0.624 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.284 -1.961 -0.562 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.209 -1.114 -0.843 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.064 -1.321 -0.271 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -1.233 -2.414 0.591 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.165 -3.264 0.880 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.086 -3.038 0.307 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 3.005 -0.831 -1.986 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.570 -1.811 -1.117 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.263 -2.491 -0.834 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 2.381 0.140 -2.396 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 6.018 -2.605 -3.652 0.00 0.00 +0.035 C ATOM 22 C LIG 1 4.701 -2.195 -3.076 0.00 0.00 -0.020 C ATOM 23 C LIG 1 4.421 -1.046 -2.423 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.337 0.126 -2.194 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.826 0.217 -0.805 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 6.816 -0.833 -0.495 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.401 -0.682 0.929 0.00 0.00 +0.100 C ATOM 28 N LIG 1 8.048 0.634 1.119 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 7.044 1.685 0.837 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.443 1.543 -0.579 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 8.508 0.763 2.519 0.00 0.00 +0.108 C ATOM 32 C LIG 1 9.494 1.936 2.666 0.00 0.00 +0.181 C ATOM 33 O LIG 1 10.476 1.066 3.291 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 9.763 -0.090 2.773 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -5.120 1.564 2.819 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -5.015 2.229 4.049 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -6.141 2.826 4.620 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.367 2.786 3.956 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.469 2.156 2.716 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.349 1.550 2.143 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -4.200 -0.000 -2.045 0.00 0.00 -0.298 N ATOM 42 H LIG 1 -4.649 0.738 -1.507 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -4.825 -0.267 -3.243 0.00 0.00 +0.265 C ATOM 44 O LIG 1 -4.542 -1.206 -3.976 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -5.887 0.706 -3.552 0.00 0.00 +0.147 A ATOM 46 N LIG 1 -6.245 1.665 -2.671 0.00 0.00 -0.160 NA ATOM 47 N LIG 1 -7.239 2.352 -3.306 0.00 0.00 -0.178 N ATOM 48 C LIG 1 -7.521 1.835 -4.546 0.00 0.00 +0.118 A ATOM 49 C LIG 1 -6.666 0.777 -4.732 0.00 0.00 +0.054 A BRANCH 47 50 ATOM 50 C LIG 1 -7.916 3.493 -2.671 0.00 0.00 +0.506 C ATOM 51 F LIG 1 -8.784 3.084 -1.707 0.00 0.00 -0.149 F ATOM 52 F LIG 1 -7.040 4.355 -2.088 0.00 0.00 -0.149 F ATOM 53 F LIG 1 -8.639 4.217 -3.569 0.00 0.00 -0.149 F ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 54 ATOM 54 C LIG 1 -5.610 -1.668 1.776 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -4.899 -2.725 2.612 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 11