REMARK Name = BDB032715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.511 -1.260 -0.252 0.00 0.00 -0.251 N ATOM 2 H LIG 1 -0.849 -1.815 0.273 0.00 0.00 +0.158 HD ATOM 3 C LIG 1 -0.923 -0.488 -1.212 0.00 0.00 +0.405 C ATOM 4 O LIG 1 -1.456 0.268 -2.008 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -7.029 -1.952 1.202 0.00 0.00 +0.048 C ATOM 6 C LIG 1 -5.590 -1.723 0.821 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -4.557 -2.420 1.468 0.00 0.00 +0.135 A ATOM 8 C LIG 1 -3.220 -2.265 1.084 0.00 0.00 +0.069 A ATOM 9 C LIG 1 -2.873 -1.368 0.074 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -3.884 -0.637 -0.547 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -5.243 -0.798 -0.189 0.00 0.00 -0.025 A BRANCH 7 12 ATOM 12 O LIG 1 -4.856 -3.341 2.438 0.00 0.00 -0.405 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.627 -2.807 3.740 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -5.066 -3.701 4.653 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.300 -1.651 3.927 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -3.309 -2.602 3.956 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 7 12 BRANCH 11 17 ATOM 17 C LIG 1 -6.274 0.036 -0.937 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 N LIG 1 -6.052 1.482 -0.797 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -6.341 1.994 0.559 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -7.721 2.659 0.679 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -7.901 3.766 -0.216 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -7.083 3.677 -1.391 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -6.826 2.224 -1.815 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 9 BRANCH 3 24 ATOM 24 O LIG 1 0.417 -0.704 -1.155 0.00 0.00 -0.445 OA BRANCH 24 25 ATOM 25 C LIG 1 1.163 0.059 -2.107 0.00 0.00 +0.269 C BRANCH 25 26 ATOM 26 C LIG 1 2.616 -0.315 -1.953 0.00 0.00 -0.010 A ATOM 27 C LIG 1 3.405 0.315 -0.979 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.724 -0.083 -0.865 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.760 0.407 0.051 0.00 0.00 +0.248 C ATOM 30 N LIG 1 6.892 -0.364 -0.173 0.00 0.00 -0.282 N ATOM 31 C LIG 1 6.727 -1.248 -1.318 0.00 0.00 +0.144 C ATOM 32 O LIG 1 5.614 1.329 0.831 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 5.288 -1.071 -1.668 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.524 -1.708 -2.627 0.00 0.00 +0.006 A ATOM 35 C LIG 1 3.182 -1.330 -2.761 0.00 0.00 +0.007 A BRANCH 30 36 ATOM 36 C LIG 1 8.213 -0.060 0.367 0.00 0.00 +0.163 C ATOM 37 C LIG 1 8.852 1.132 -0.363 0.00 0.00 +0.240 C ATOM 38 O LIG 1 8.644 1.394 -1.547 0.00 0.00 -0.273 OA ATOM 39 N LIG 1 9.787 1.845 0.351 0.00 0.00 -0.255 N ATOM 40 H LIG 1 10.232 2.607 -0.142 0.00 0.00 +0.158 HD ATOM 41 C LIG 1 10.273 1.577 1.607 0.00 0.00 +0.219 C ATOM 42 O LIG 1 11.217 2.212 2.068 0.00 0.00 -0.275 OA ATOM 43 C LIG 1 9.652 0.411 2.340 0.00 0.00 +0.098 C ATOM 44 C LIG 1 8.224 0.166 1.878 0.00 0.00 +0.041 C ENDBRANCH 30 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 9