REMARK Name = BDB055611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -0.485 0.248 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.200 -0.814 -0.934 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.260 -1.019 -0.878 0.00 0.00 +0.176 C ATOM 4 C LIG 1 1.836 -1.634 -2.178 0.00 0.00 +0.116 C ATOM 5 N LIG 1 1.073 -2.806 -2.638 0.00 0.00 -0.293 NA ATOM 6 C LIG 1 -0.394 -2.559 -2.670 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -0.852 -2.890 -4.086 0.00 0.00 +0.053 C ATOM 8 C LIG 1 0.213 -3.851 -4.581 0.00 0.00 +0.130 C ATOM 9 C LIG 1 1.480 -3.251 -3.977 0.00 0.00 +0.116 C ATOM 10 C LIG 1 -0.842 -1.157 -2.207 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -0.215 -0.414 1.315 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.963 0.338 -0.665 0.00 0.00 +0.235 C ATOM 13 N LIG 1 3.156 0.255 0.020 0.00 0.00 -0.307 N ATOM 14 H LIG 1 3.473 -0.636 0.382 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 1.530 1.397 -1.117 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.964 1.432 0.302 0.00 0.00 +0.110 C ATOM 17 C LIG 1 4.792 1.244 1.552 0.00 0.00 +0.014 A ATOM 18 C LIG 1 6.138 1.628 1.576 0.00 0.00 +0.125 A ATOM 19 C LIG 1 6.911 1.433 2.722 0.00 0.00 +0.046 A ATOM 20 C LIG 1 6.337 0.891 3.871 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.988 0.546 3.876 0.00 0.00 +0.001 A ATOM 22 O LIG 1 6.786 2.186 0.506 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 5.913 2.743 -0.479 0.00 0.00 +0.231 C ATOM 24 C LIG 1 4.217 0.725 2.726 0.00 0.00 +0.009 A ATOM 25 C LIG 1 4.854 1.744 -0.900 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 8 26 ATOM 26 O LIG 1 0.238 -3.874 -5.997 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.924 -4.508 -6.265 0.00 0.00 +0.210 HD ENDBRANCH 8 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.342 -0.108 0.211 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 -2.559 1.266 -0.468 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -4.060 1.524 -0.724 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -4.404 2.998 -0.962 0.00 0.00 +0.076 C ATOM 32 C LIG 1 -3.212 3.790 -1.461 0.00 0.00 +0.249 C ATOM 33 F LIG 1 -3.575 5.074 -1.697 0.00 0.00 -0.206 F ATOM 34 F LIG 1 -2.820 3.278 -2.658 0.00 0.00 -0.206 F ATOM 35 C LIG 1 -2.041 3.761 -0.489 0.00 0.00 +0.076 C ATOM 36 C LIG 1 -1.933 2.446 0.293 0.00 0.00 +0.011 C ENDBRANCH 28 29 BRANCH 28 38 ATOM 37 C LIG 1 -3.475 -1.222 2.102 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -2.824 -0.113 1.595 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -2.210 0.364 2.248 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -3.885 -2.141 1.395 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.641 -1.204 3.638 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -2.358 -1.724 4.280 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -6.056 -1.442 3.771 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -4.768 -2.065 4.056 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -4.705 -2.931 3.511 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 28 38 ENDBRANCH 1 28 TORSDOF 8