REMARK Name = BDB046112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.145 -0.249 0.456 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.290 -1.337 0.685 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -1.106 -1.219 0.535 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -1.677 0.014 0.147 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.822 1.096 -0.080 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.565 0.966 0.072 0.00 0.00 +0.010 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.870 -0.106 -0.280 0.00 0.00 +0.121 A ATOM 8 C LIG 1 3.481 0.013 -0.412 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.604 -0.379 0.613 0.00 0.00 -0.014 A ATOM 10 C LIG 1 3.163 -0.897 1.791 0.00 0.00 +0.009 A ATOM 11 C LIG 1 4.547 -1.014 1.935 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.399 -0.618 0.903 0.00 0.00 +0.045 A BRANCH 7 13 ATOM 13 O LIG 1 5.579 0.323 -1.367 0.00 0.00 -0.492 OA BRANCH 13 15 ATOM 14 C LIG 1 7.714 1.309 -0.774 0.00 0.00 +0.048 C ATOM 15 C LIG 1 6.991 0.125 -1.393 0.00 0.00 +0.225 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 N LIG 1 -3.083 0.118 -0.011 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -3.598 -0.750 0.150 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.828 1.229 -0.346 0.00 0.00 +0.250 C ATOM 19 O LIG 1 -3.422 2.373 -0.513 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 -5.293 0.999 -0.432 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -5.877 -0.029 -1.183 0.00 0.00 +0.054 A ATOM 22 CL LIG 1 -4.956 -1.127 -2.149 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -7.269 -0.175 -1.202 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -8.071 0.711 -0.485 0.00 0.00 +0.042 A ATOM 25 CL LIG 1 -9.781 0.527 -0.514 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -7.501 1.750 0.247 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -6.113 1.897 0.270 0.00 0.00 +0.016 A ENDBRANCH 18 20 ENDBRANCH 4 16 BRANCH 3 28 ATOM 28 C LIG 1 -1.973 -2.401 0.798 0.00 0.00 +0.339 C ATOM 29 O LIG 1 -3.191 -2.412 0.746 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.286 -3.513 1.116 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 -1.974 -4.199 1.247 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 3 28 TORSDOF 7