REMARK Name = BDB025022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.987 -2.235 0.982 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.775 -2.557 0.340 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.757 -3.893 -0.286 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.627 -3.917 -1.554 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.349 -4.410 -0.565 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.587 -3.412 -1.409 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.589 -2.071 -0.732 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.518 -1.177 -0.963 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.427 -1.335 -1.776 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.301 -0.239 -1.654 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.301 0.649 -0.779 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -1.462 0.044 -0.315 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -2.434 0.426 0.608 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.504 -0.458 0.820 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.642 -1.678 0.137 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -6.842 -3.075 1.259 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.139 1.965 -0.323 0.00 0.00 +0.089 C ATOM 18 C LIG 1 0.630 2.937 -1.399 0.00 0.00 +0.026 C ATOM 19 C LIG 1 0.773 4.356 -0.834 0.00 0.00 +0.017 C ATOM 20 C LIG 1 1.420 4.404 0.563 0.00 0.00 +0.098 C ATOM 21 C LIG 1 2.059 3.077 0.977 0.00 0.00 +0.017 C ATOM 22 C LIG 1 1.106 1.880 0.871 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 0.420 4.837 1.616 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.741 4.475 1.708 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.952 5.680 2.519 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 0.218 5.871 3.141 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.449 -0.590 1.806 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.189 -0.910 1.213 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 1.590 -0.052 -2.398 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 2.837 -0.166 -1.553 0.00 0.00 -0.037 A ATOM 31 C LIG 1 3.871 0.761 -1.678 0.00 0.00 +0.044 A ATOM 32 C LIG 1 5.035 0.646 -0.908 0.00 0.00 +0.145 A ATOM 33 F LIG 1 5.955 1.610 -1.086 0.00 0.00 -0.204 F ATOM 34 C LIG 1 5.242 -0.399 0.018 0.00 0.00 +0.065 A ATOM 35 C LIG 1 4.199 -1.341 0.093 0.00 0.00 +0.026 A ATOM 36 C LIG 1 3.025 -1.234 -0.672 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 N LIG 1 6.404 -0.541 0.788 0.00 0.00 -0.334 N ATOM 38 C LIG 1 6.386 -1.396 1.972 0.00 0.00 +0.129 C ATOM 39 C LIG 1 7.435 0.492 0.744 0.00 0.00 +0.129 C ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7