REMARK Name = BDB041776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.792 -0.609 -0.060 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.591 0.263 -1.041 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.016 -0.234 -1.407 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.607 0.344 -2.333 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.675 -1.196 -0.616 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.995 -1.688 0.507 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.413 -2.540 1.535 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.638 -2.353 2.642 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.543 -1.756 2.171 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.700 -1.353 0.837 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.244 -2.822 -0.820 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.394 -1.853 -0.261 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.926 -1.681 -0.713 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.381 -2.513 -1.749 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.543 -3.479 -2.312 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.763 -3.634 -1.851 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.652 -2.967 -0.305 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.364 -1.303 0.296 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.412 -1.767 -0.574 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.313 -1.338 -1.486 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.663 -1.861 1.346 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.424 0.900 -0.809 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.088 -0.074 -0.159 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.547 -0.054 0.244 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.270 1.194 -0.067 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 8.685 1.097 0.409 0.00 0.00 +0.097 C ATOM 27 C LIG 1 8.488 2.440 1.040 0.00 0.00 +0.043 C ATOM 28 C LIG 1 9.170 2.797 2.310 0.00 0.00 +0.171 C ATOM 29 O LIG 1 9.850 3.907 1.648 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 9.107 3.647 0.417 0.00 0.00 +0.171 C ATOM 31 C LIG 1 7.008 2.234 0.978 0.00 0.00 +0.097 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -5.366 -3.591 1.545 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.647 -4.312 0.381 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.572 -5.356 0.411 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.199 -5.699 1.608 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.888 -5.013 2.781 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.963 -3.969 2.755 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.772 1.646 -0.567 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -3.694 2.072 -0.650 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.712 2.536 -0.491 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -0.545 2.179 -0.614 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.112 3.975 -0.255 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -1.135 4.894 -0.159 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -1.524 6.180 0.042 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -2.864 6.523 0.162 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -3.781 5.502 0.048 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.439 4.220 -0.163 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -0.463 7.261 0.181 0.00 0.00 +0.434 C ATOM 49 F LIG 1 0.632 7.062 -0.602 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -0.932 8.500 -0.155 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -0.004 7.382 1.458 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -6.119 -1.338 -0.848 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.460 -2.058 -2.150 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11