REMARK Name = BDB041777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.609 -0.186 -1.466 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.663 -0.670 -0.448 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.901 0.262 -0.536 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.032 -0.201 -0.706 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.653 1.646 -0.369 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.336 2.068 -0.636 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.741 3.320 -0.478 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.609 3.406 -1.235 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.349 2.150 -1.595 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.373 1.266 -1.220 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.640 -1.806 -0.170 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.389 -1.170 -0.192 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.254 -0.869 -1.405 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.396 -1.209 -2.605 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.647 -1.827 -2.592 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.267 -2.122 -1.381 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.320 -2.113 1.141 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.565 -1.111 1.245 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.218 -1.042 1.508 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.803 -0.142 1.695 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.113 -2.096 0.763 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.983 0.963 2.528 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.314 0.160 1.500 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.424 0.472 0.524 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.755 0.144 1.052 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 8.326 1.260 1.851 0.00 0.00 +0.086 C ATOM 27 C LIG 1 9.672 0.973 1.157 0.00 0.00 +0.031 C ATOM 28 C LIG 1 8.797 0.404 0.023 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -2.061 4.386 0.406 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.784 4.153 1.582 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.076 5.211 2.446 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.634 6.500 2.150 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.883 6.732 0.999 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.584 5.676 0.134 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -3.076 -2.052 -0.680 0.00 0.00 -0.297 N ATOM 36 H LIG 1 -3.825 -2.226 -1.349 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.838 -3.054 0.248 0.00 0.00 +0.282 C ATOM 38 O LIG 1 -2.130 -2.888 1.236 0.00 0.00 -0.267 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.536 -4.363 -0.048 0.00 0.00 +0.216 A ATOM 40 N LIG 1 -4.313 -4.394 -1.156 0.00 0.00 -0.219 NA ATOM 41 C LIG 1 -4.945 -5.568 -1.418 0.00 0.00 +0.147 A ATOM 42 C LIG 1 -4.806 -6.673 -0.590 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -3.992 -6.525 0.510 0.00 0.00 +0.115 A ATOM 44 N LIG 1 -3.346 -5.386 0.804 0.00 0.00 -0.232 NA BRANCH 41 45 ATOM 45 C LIG 1 -5.842 -5.681 -2.642 0.00 0.00 +0.434 C ATOM 46 F LIG 1 -5.808 -4.590 -3.458 0.00 0.00 -0.164 F ATOM 47 F LIG 1 -7.151 -5.864 -2.310 0.00 0.00 -0.164 F ATOM 48 F LIG 1 -5.511 -6.745 -3.430 0.00 0.00 -0.164 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -4.815 2.542 -0.449 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.772 2.412 0.730 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 11