REMARK Name = BDB033680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.097 0.871 0.489 0.00 0.00 +0.217 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.609 0.725 0.534 0.00 0.00 +0.089 A ATOM 3 N LIG 1 -0.041 -0.325 1.150 0.00 0.00 -0.174 NA ATOM 4 N LIG 1 1.277 -0.107 0.994 0.00 0.00 -0.265 N ATOM 5 C LIG 1 2.261 -0.998 1.572 0.00 0.00 +0.163 C ATOM 6 C LIG 1 3.583 -0.891 0.814 0.00 0.00 +0.131 C ATOM 7 N LIG 1 3.967 0.515 0.650 0.00 0.00 -0.292 N ATOM 8 C LIG 1 2.989 1.387 -0.007 0.00 0.00 +0.163 C ATOM 9 C LIG 1 1.573 1.018 0.283 0.00 0.00 +0.057 A ATOM 10 C LIG 1 0.362 1.588 -0.034 0.00 0.00 +0.052 A BRANCH 7 11 ATOM 11 C LIG 1 5.278 0.738 0.239 0.00 0.00 +0.218 A ATOM 12 N LIG 1 5.607 1.940 -0.266 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 6.889 2.149 -0.629 0.00 0.00 +0.128 A ATOM 14 C LIG 1 7.873 1.201 -0.519 0.00 0.00 +0.091 A ATOM 15 C LIG 1 7.458 0.007 0.010 0.00 0.00 +0.128 A ATOM 16 N LIG 1 6.186 -0.243 0.385 0.00 0.00 -0.222 NA BRANCH 14 17 ATOM 17 C LIG 1 9.282 1.461 -0.900 0.00 0.00 +0.420 C ATOM 18 F LIG 1 10.017 1.955 0.133 0.00 0.00 -0.166 F ATOM 19 F LIG 1 9.934 0.343 -1.322 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.403 2.365 -1.911 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -2.699 0.433 -0.739 0.00 0.00 -0.372 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.500 -0.952 -1.048 0.00 0.00 +0.182 C BRANCH 22 24 ATOM 23 C LIG 1 -2.924 -3.372 -0.485 0.00 0.00 +0.030 C ATOM 24 C LIG 1 -3.240 -1.927 -0.102 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 N LIG 1 -4.703 -1.739 -0.207 0.00 0.00 -0.337 N ATOM 26 H LIG 1 -4.987 -1.742 -1.192 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 -5.413 -0.794 0.531 0.00 0.00 +0.064 A ATOM 28 C LIG 1 -6.338 0.068 0.073 0.00 0.00 +0.142 A ATOM 29 C LIG 1 -6.997 1.023 0.985 0.00 0.00 +0.278 A ATOM 30 O LIG 1 -7.843 1.822 0.600 0.00 0.00 -0.266 OA ATOM 31 N LIG 1 -6.608 0.981 2.299 0.00 0.00 -0.243 N ATOM 32 H LIG 1 -7.060 1.624 2.943 0.00 0.00 +0.192 HD ATOM 33 N LIG 1 -5.734 0.093 2.838 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -5.192 -0.738 2.007 0.00 0.00 +0.156 A BRANCH 28 35 ATOM 35 C LIG 1 -6.778 0.211 -1.329 0.00 0.00 +0.424 C ATOM 36 F LIG 1 -6.137 -0.667 -2.160 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.102 -0.043 -1.495 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -6.530 1.442 -1.845 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9