REMARK Name = BDB004299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.654 0.841 1.083 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -1.522 -0.108 1.091 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.435 0.319 2.079 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.189 1.835 2.049 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.502 2.595 2.341 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.756 1.717 2.253 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.018 -0.750 -1.325 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.182 -0.920 -0.550 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -6.168 -0.468 0.780 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -5.025 0.111 1.329 0.00 0.00 +0.145 A ATOM 11 F LIG 1 -5.085 0.479 2.620 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.845 0.269 0.587 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -3.874 -0.170 -0.751 0.00 0.00 +0.072 A BRANCH 8 14 ATOM 14 C LIG 1 -7.453 -1.520 -1.158 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -8.364 -0.444 -1.810 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.682 -1.108 -2.228 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.386 -1.747 -1.161 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -9.627 -2.558 -0.362 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -10.345 -3.458 0.427 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.670 -4.342 1.258 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -8.282 -4.343 1.311 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -7.566 -3.432 0.531 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.230 -2.499 -0.289 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.563 0.853 -1.022 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -9.421 0.958 0.083 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.548 2.163 0.781 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.818 3.281 0.389 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.958 3.196 -0.702 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.831 1.994 -1.400 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -10.410 -5.212 2.002 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -9.806 -5.773 2.516 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 8 14 BRANCH 7 33 ATOM 32 C LIG 1 -3.931 -1.061 -3.431 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.102 -1.161 -2.631 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 0.415 2.313 0.704 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 1.633 1.586 0.304 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 2.791 1.915 1.169 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.074 1.162 0.741 0.00 0.00 +0.125 C ATOM 38 N LIG 1 4.402 1.447 -0.679 0.00 0.00 -0.318 N ATOM 39 C LIG 1 5.682 0.959 -1.026 0.00 0.00 +0.073 A ATOM 40 C LIG 1 6.642 0.665 -0.019 0.00 0.00 +0.147 A ATOM 41 O LIG 1 6.418 0.803 1.329 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 7.887 0.175 -0.373 0.00 0.00 +0.025 A ATOM 43 C LIG 1 9.041 -0.199 0.489 0.00 0.00 +0.148 C ATOM 44 N LIG 1 10.004 -0.717 -0.474 0.00 0.00 -0.281 N ATOM 45 C LIG 1 9.584 -0.521 -1.781 0.00 0.00 +0.248 C ATOM 46 O LIG 1 10.198 -0.719 -2.811 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.215 0.001 -1.710 0.00 0.00 +0.045 A ATOM 48 C LIG 1 7.343 0.310 -2.732 0.00 0.00 +0.015 A ATOM 49 C LIG 1 6.077 0.796 -2.378 0.00 0.00 +0.027 A ATOM 50 C LIG 1 3.271 1.208 -1.596 0.00 0.00 +0.121 C ATOM 51 C LIG 1 5.255 1.588 1.614 0.00 0.00 +0.252 C ATOM 52 C LIG 1 1.990 1.922 -1.095 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 11.373 -1.028 -0.084 0.00 0.00 +0.163 C ATOM 54 C LIG 1 12.291 0.195 -0.242 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.910 1.354 -0.088 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.625 -0.077 -0.447 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.232 0.729 -0.511 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.247 -1.300 -0.427 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.471 -1.388 -0.450 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.357 -2.513 -0.282 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.958 -2.239 -0.811 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8