REMARK Name = BDB037588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.024 -2.455 0.169 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.828 -1.313 0.288 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.357 -0.017 0.186 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.496 0.830 0.231 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.606 0.088 0.395 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.095 0.287 -0.014 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.875 -0.864 0.677 0.00 0.00 +0.168 C ATOM 8 N LIG 1 -2.179 -1.190 0.504 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.374 -2.240 0.167 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.183 -3.112 -0.174 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.520 2.305 0.130 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.675 2.934 -0.329 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.723 4.361 -0.515 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.099 4.740 -0.979 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.919 3.480 -1.043 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.574 5.257 0.333 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.917 2.309 -0.843 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.524 2.966 0.428 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.691 1.609 -2.126 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.525 1.062 -3.138 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.146 -2.182 0.963 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.021 -1.680 2.125 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.024 -2.754 2.516 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.818 -3.127 1.392 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.045 -3.682 0.331 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.032 -2.672 -0.185 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.325 -0.802 0.501 0.00 0.00 -0.298 N ATOM 28 H LIG 1 3.717 -1.400 -0.217 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.104 0.108 1.184 0.00 0.00 +0.263 C ATOM 30 O LIG 1 3.630 0.909 1.982 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 5.574 0.074 0.887 0.00 0.00 +0.126 A ATOM 32 N LIG 1 6.208 1.274 0.881 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 7.546 1.292 0.624 0.00 0.00 +0.144 A ATOM 34 C LIG 1 8.255 0.118 0.356 0.00 0.00 +0.032 A ATOM 35 C LIG 1 7.586 -1.103 0.371 0.00 0.00 +0.004 A ATOM 36 C LIG 1 6.223 -1.131 0.643 0.00 0.00 +0.033 A BRANCH 33 37 ATOM 37 C LIG 1 8.287 2.623 0.589 0.00 0.00 +0.434 C ATOM 38 F LIG 1 8.547 3.036 -0.686 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.508 2.555 1.200 0.00 0.00 -0.164 F ATOM 40 F LIG 1 7.632 3.654 1.192 0.00 0.00 -0.164 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.459 0.406 -1.489 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.242 1.701 -2.235 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.638 1.240 -1.930 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.579 -3.787 -1.841 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.474 -3.757 -0.322 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8