REMARK Name = BDB049346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.913 -3.118 -0.223 0.00 0.00 +0.106 C ATOM 2 N UNK 1 0.613 -1.756 -0.648 0.00 0.00 -0.289 NA ATOM 3 C UNK 1 -0.829 -1.331 -0.723 0.00 0.00 +0.041 C ATOM 4 C UNK 1 -0.982 -0.889 -2.225 0.00 0.00 +0.024 C ATOM 5 C UNK 1 -1.374 -2.047 -3.140 0.00 0.00 +0.002 C ATOM 6 C UNK 1 -2.780 -2.544 -2.794 0.00 0.00 +0.000 C ATOM 7 C UNK 1 -3.137 -2.330 -1.321 0.00 0.00 +0.002 C ATOM 8 C UNK 1 -1.893 -2.454 -0.442 0.00 0.00 +0.024 C ATOM 9 C UNK 1 -0.913 -0.097 0.278 0.00 0.00 +0.101 C ATOM 10 C UNK 1 -2.028 0.924 0.087 0.00 0.00 -0.009 A ATOM 11 C UNK 1 -2.893 0.886 1.182 0.00 0.00 +0.039 A ATOM 12 C UNK 1 -3.998 1.703 1.308 0.00 0.00 +0.043 A ATOM 13 C UNK 1 -4.223 2.624 0.288 0.00 0.00 +0.043 A ATOM 14 C UNK 1 -3.347 2.720 -0.804 0.00 0.00 +0.020 A ATOM 15 CL UNK 1 -5.580 3.679 0.382 0.00 0.00 -0.083 Cl ATOM 16 N UNK 1 -2.440 -0.025 2.116 0.00 0.00 -0.284 N ATOM 17 H UNK 1 -2.852 -0.196 3.022 0.00 0.00 +0.155 HD ATOM 18 C UNK 1 -2.235 1.876 -0.901 0.00 0.00 +0.008 A ATOM 19 C UNK 1 -1.246 -0.607 1.722 0.00 0.00 +0.230 C ATOM 20 O UNK 1 -0.612 -1.393 2.408 0.00 0.00 -0.274 OA ATOM 21 C UNK 1 0.508 0.501 0.203 0.00 0.00 +0.067 C ATOM 22 C UNK 1 1.380 -0.768 0.162 0.00 0.00 +0.122 C ENDROOT BRANCH 21 23 ATOM 23 C UNK 1 0.873 1.553 1.242 0.00 0.00 -0.004 A ATOM 24 C UNK 1 0.800 2.913 0.895 0.00 0.00 +0.145 A ATOM 25 F UNK 1 0.432 3.250 -0.352 0.00 0.00 -0.204 F ATOM 26 C UNK 1 1.109 3.919 1.811 0.00 0.00 +0.076 A ATOM 27 CL UNK 1 1.003 5.578 1.361 0.00 0.00 -0.081 Cl ATOM 28 C UNK 1 1.508 3.585 3.102 0.00 0.00 +0.023 A ATOM 29 C UNK 1 1.598 2.243 3.466 0.00 0.00 +0.002 A ATOM 30 C UNK 1 1.285 1.237 2.546 0.00 0.00 +0.007 A ENDBRANCH 21 23 BRANCH 22 31 ATOM 31 C UNK 1 2.777 -0.492 -0.365 0.00 0.00 +0.097 A ATOM 32 S UNK 1 3.082 -0.174 -2.031 0.00 0.00 -0.078 S ATOM 33 C UNK 1 4.748 0.007 -1.689 0.00 0.00 +0.082 A ATOM 34 C UNK 1 4.990 -0.179 -0.341 0.00 0.00 +0.155 A ATOM 35 N UNK 1 3.847 -0.465 0.407 0.00 0.00 -0.236 NA BRANCH 34 36 ATOM 36 C UNK 1 6.319 -0.086 0.255 0.00 0.00 +0.356 C ATOM 37 O UNK 1 7.352 0.157 -0.355 0.00 0.00 -0.243 OA BRANCH 36 38 ATOM 38 O UNK 1 6.359 -0.291 1.592 0.00 0.00 -0.476 OA ATOM 39 H UNK 1 7.306 -0.195 1.812 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 22 31 TORSDOF 4