REMARK Name = BDB011318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.131 -0.594 0.636 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.060 -0.507 -0.268 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.083 -0.428 0.474 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.549 -0.325 0.244 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.046 -0.425 1.666 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.970 -0.502 2.593 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.980 -0.593 3.808 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.226 -0.513 1.798 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.609 -0.606 1.928 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.404 -0.485 1.999 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.368 -0.716 1.085 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.716 -0.784 1.405 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.670 -1.050 0.337 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.188 -0.632 2.712 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.374 -0.714 3.019 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.131 -0.354 3.732 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.620 -0.100 5.364 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.840 -0.289 3.374 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.974 0.976 -0.420 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.667 2.227 0.147 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.073 3.412 -0.471 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.791 3.361 -1.661 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.289 4.820 -2.425 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.108 2.135 -2.240 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.702 0.949 -1.624 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.149 -0.974 -0.423 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.609 0.244 -0.550 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.314 0.359 -0.194 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.540 -0.699 0.259 0.00 0.00 +0.078 A ATOM 30 C LIG 1 4.215 -1.899 0.354 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.509 -2.070 0.016 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.035 -2.341 -0.587 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.472 -1.054 -0.799 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.707 1.598 -0.290 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.596 2.640 -0.679 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.190 -0.576 -1.726 0.00 0.00 +0.081 C ATOM 37 C LIG 1 0.279 -1.627 -2.362 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.039 0.785 -2.400 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6