REMARK Name = BDB011450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.449 -0.022 1.387 0.00 0.00 +0.203 C ATOM 2 C LIG 1 -1.480 -1.230 0.416 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -0.864 -1.058 -0.978 0.00 0.00 +0.058 C ATOM 4 O LIG 1 -0.821 -2.323 1.069 0.00 0.00 -0.482 OA ATOM 5 C LIG 1 0.444 -2.251 1.565 0.00 0.00 +0.143 A ATOM 6 C LIG 1 1.334 -1.167 1.682 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.577 -1.470 2.286 0.00 0.00 +0.027 A ATOM 8 C LIG 1 2.950 -2.754 2.705 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.070 -3.803 2.551 0.00 0.00 +0.004 A ATOM 10 N LIG 1 1.082 0.210 1.304 0.00 0.00 -0.262 N ATOM 11 C LIG 1 0.827 -3.544 1.995 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.172 0.820 1.321 0.00 0.00 +0.244 C ATOM 13 O LIG 1 -0.263 2.057 1.366 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -3.005 1.635 0.295 0.00 0.00 +0.230 C ATOM 15 N LIG 1 -2.633 0.857 1.376 0.00 0.00 -0.300 N ATOM 16 H LIG 1 -2.898 1.296 2.256 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -2.485 1.563 -0.811 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -4.212 2.549 0.614 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -4.425 3.612 -0.460 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 -3.111 4.123 2.158 0.00 0.00 +0.101 C ATOM 21 N LIG 1 -4.125 3.082 2.002 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 -5.030 3.491 2.237 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 2 23 ATOM 23 C LIG 1 -2.955 -1.745 0.279 0.00 0.00 +0.078 C BRANCH 23 24 ATOM 24 C LIG 1 -3.134 -3.075 -0.459 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 O LIG 1 -3.136 -2.847 -1.867 0.00 0.00 -0.383 OA ATOM 26 C LIG 1 -3.259 -4.059 -2.598 0.00 0.00 +0.193 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 10 27 ATOM 27 C LIG 1 2.231 1.137 1.062 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 3.042 0.849 -0.205 0.00 0.00 +0.020 A ATOM 29 C LIG 1 2.484 1.066 -1.510 0.00 0.00 -0.010 A ATOM 30 C LIG 1 3.232 0.679 -2.652 0.00 0.00 -0.016 A ATOM 31 C LIG 1 2.705 0.836 -3.946 0.00 0.00 +0.023 A ATOM 32 C LIG 1 1.447 1.397 -4.137 0.00 0.00 +0.018 A ATOM 33 C LIG 1 0.707 1.824 -3.048 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 0.756 1.592 -5.884 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 4.514 0.148 -2.497 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.090 0.026 -1.236 0.00 0.00 +0.046 A ATOM 37 C LIG 1 1.227 1.670 -1.758 0.00 0.00 +0.010 A ATOM 38 C LIG 1 4.378 0.390 -0.093 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 4.916 0.366 1.168 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 6.252 -0.100 1.318 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 9