REMARK Name = BDB011778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.223 -0.231 0.368 0.00 0.00 +0.247 C ATOM 2 C LIG 1 1.983 0.880 -0.341 0.00 0.00 +0.254 C ATOM 3 O LIG 1 3.049 0.637 -0.920 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 1.361 2.136 -0.318 0.00 0.00 -0.237 N ATOM 5 C LIG 1 0.069 2.365 0.286 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -1.051 1.502 0.143 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.283 1.921 0.691 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.414 3.110 1.411 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.311 3.921 1.601 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.017 0.247 -0.559 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -0.089 3.551 1.046 0.00 0.00 +0.026 A ATOM 12 C LIG 1 0.079 -0.615 -0.554 0.00 0.00 +0.250 C ATOM 13 O LIG 1 0.124 -1.639 -1.245 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 2.024 3.279 -0.904 0.00 0.00 +0.041 A ATOM 15 C LIG 1 3.416 3.435 -0.825 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.052 4.541 -1.396 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.308 5.509 -2.065 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.928 5.370 -2.167 0.00 0.00 +0.002 A ATOM 19 C LIG 1 1.292 4.264 -1.594 0.00 0.00 +0.024 A ENDBRANCH 4 14 BRANCH 1 21 ATOM 20 C LIG 1 3.031 -1.382 1.586 0.00 0.00 +0.231 C ATOM 21 N LIG 1 2.100 -1.384 0.572 0.00 0.00 -0.295 N ATOM 22 H LIG 1 2.385 -1.902 -0.260 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 2.994 -0.589 2.522 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 4.088 -2.503 1.434 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 N LIG 1 4.363 -2.710 -0.007 0.00 0.00 -0.320 NA ATOM 26 H LIG 1 4.771 -1.851 -0.387 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 5.074 -3.430 -0.119 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 29 ATOM 28 C LIG 1 6.388 -3.286 2.239 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.354 -2.169 2.234 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 10 30 ATOM 30 C LIG 1 -2.193 -0.193 -1.312 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -3.239 -1.090 -0.646 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.442 -1.373 -1.386 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -5.456 -2.171 -0.792 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -6.645 -2.457 -1.484 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -6.852 -1.970 -2.769 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -5.882 -1.194 -3.384 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -8.458 -2.367 -3.683 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -5.279 -2.678 0.496 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -4.109 -2.425 1.202 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -4.696 -0.903 -2.701 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -3.084 -1.664 0.633 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -1.959 -1.410 1.373 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -1.320 -2.600 1.844 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8