REMARK Name = BDB041857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.509 -0.588 0.219 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.784 -0.065 -0.486 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.004 -0.917 -0.034 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.059 -0.375 0.312 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.859 -2.325 -0.104 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.553 -2.822 -0.221 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.098 -4.116 -0.478 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.803 -4.245 -0.073 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.379 -2.994 0.107 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.423 -2.059 -0.003 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.063 0.793 0.406 0.00 0.00 -0.027 A ATOM 12 C LIG 1 -0.193 0.266 0.747 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.180 0.000 -0.221 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.877 0.270 -1.558 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.357 0.814 -1.912 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.319 1.080 -0.938 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.093 1.039 1.492 0.00 0.00 +0.100 C ATOM 18 C LIG 1 2.336 2.535 1.700 0.00 0.00 +0.033 C BRANCH 17 20 ATOM 19 C LIG 1 4.206 -0.013 2.194 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.336 0.355 1.198 0.00 0.00 -0.305 N ATOM 21 H LIG 1 3.676 0.371 0.246 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 3.956 -0.010 3.399 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 5.621 -1.539 0.943 0.00 0.00 +0.019 C ATOM 24 C LIG 1 5.541 -0.410 1.675 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.653 0.535 2.059 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.880 0.451 1.240 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 7.639 0.943 -0.146 0.00 0.00 +0.113 C ATOM 28 C LIG 1 8.937 1.431 -0.816 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.523 2.560 -0.149 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.224 2.605 1.255 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.004 1.203 1.865 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.707 -5.187 -1.192 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.180 -6.481 -1.064 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.747 -7.546 -1.767 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.823 -7.323 -2.622 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.327 -6.034 -2.785 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.768 -4.963 -2.081 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -4.029 1.345 -0.174 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -4.511 1.583 0.693 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.778 2.376 -1.063 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -3.379 2.185 -2.207 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.008 3.760 -0.499 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -3.624 4.813 -1.247 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -3.731 6.040 -0.675 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -4.235 6.203 0.607 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -4.610 5.060 1.278 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -4.501 3.825 0.760 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -3.292 7.274 -1.453 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -2.524 7.011 -2.544 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -4.349 8.010 -1.902 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -2.555 8.131 -0.683 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.979 -3.127 0.410 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.959 -3.223 1.933 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11