REMARK Name = BDB063466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 0.880 1.514 0.00 0.00 +0.028 C ATOM 2 C LIG 1 1.648 1.473 1.672 0.00 0.00 +0.041 C ATOM 3 C LIG 1 2.361 1.641 0.330 0.00 0.00 +0.109 C ATOM 4 N LIG 1 2.536 0.338 -0.307 0.00 0.00 -0.309 N ATOM 5 C LIG 1 1.535 -0.696 -0.059 0.00 0.00 +0.109 C ATOM 6 C LIG 1 0.184 -0.063 0.273 0.00 0.00 +0.041 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.632 0.137 -1.097 0.00 0.00 +0.162 A ATOM 8 S LIG 1 4.080 -1.407 -1.744 0.00 0.00 -0.052 S ATOM 9 C LIG 1 5.451 -0.721 -2.513 0.00 0.00 +0.042 A ATOM 10 C LIG 1 5.488 0.641 -2.227 0.00 0.00 +0.080 A ATOM 11 C LIG 1 6.538 1.419 -2.756 0.00 0.00 +0.030 A ATOM 12 C LIG 1 7.517 0.816 -3.553 0.00 0.00 +0.022 A ATOM 13 C LIG 1 7.454 -0.547 -3.823 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 8.668 -1.272 -4.807 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 6.426 -1.343 -3.312 0.00 0.00 +0.037 A ATOM 16 N LIG 1 4.461 1.104 -1.428 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 N LIG 1 -0.240 0.188 2.751 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 -0.168 0.949 4.001 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -0.561 -0.082 5.048 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -0.137 -1.421 4.463 0.00 0.00 +0.017 C ATOM 21 C LIG 1 0.367 -1.107 3.060 0.00 0.00 +0.085 C ENDBRANCH 1 17 BRANCH 1 22 ATOM 22 C LIG 1 -0.777 2.071 1.244 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 -2.260 1.689 1.120 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 O LIG 1 -2.502 1.123 -0.169 0.00 0.00 -0.492 OA BRANCH 24 27 ATOM 25 C LIG 1 -5.078 -0.672 -2.002 0.00 0.00 -0.032 A ATOM 26 C LIG 1 -3.864 -0.085 -1.617 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -3.744 0.601 -0.403 0.00 0.00 +0.122 A ATOM 28 C LIG 1 -4.849 0.709 0.438 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -6.058 0.118 0.065 0.00 0.00 +0.045 A ATOM 30 CL LIG 1 -7.423 0.248 1.107 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -6.178 -0.571 -1.141 0.00 0.00 +0.024 A BRANCH 25 32 ATOM 32 C LIG 1 -5.187 -1.423 -3.307 0.00 0.00 +0.155 C BRANCH 32 34 ATOM 33 O LIG 1 -4.677 -3.524 -2.168 0.00 0.00 -0.251 OA ATOM 34 C LIG 1 -4.906 -2.908 -3.197 0.00 0.00 +0.309 C BRANCH 34 35 ATOM 35 O LIG 1 -4.944 -3.528 -4.404 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.138 -2.937 -5.156 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9