REMARK Name = BDB054751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 1.086 0.955 0.00 0.00 +0.139 A ATOM 2 C LIG 1 0.237 0.202 -0.086 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.589 -0.092 -0.233 0.00 0.00 +0.152 A ATOM 4 O LIG 1 2.143 -0.925 -1.187 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 3.526 -0.826 -1.062 0.00 0.00 +0.127 C ATOM 6 C LIG 1 3.904 -0.163 0.240 0.00 0.00 +0.117 C ATOM 7 C LIG 1 4.321 -1.187 1.299 0.00 0.00 +0.033 C ATOM 8 C LIG 1 5.025 0.822 -0.044 0.00 0.00 +0.169 C ATOM 9 O LIG 1 5.088 1.912 0.540 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 6.128 0.394 -0.991 0.00 0.00 +0.192 C ATOM 11 C LIG 1 5.766 -0.728 -1.938 0.00 0.00 +0.177 C ATOM 12 O LIG 1 6.599 -1.256 -2.672 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 4.352 -1.135 -2.062 0.00 0.00 +0.090 C ATOM 14 C LIG 1 2.579 0.449 0.600 0.00 0.00 +0.058 A ATOM 15 C LIG 1 2.220 1.333 1.593 0.00 0.00 +0.128 A ATOM 16 C LIG 1 0.872 1.641 1.783 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.737 -0.409 -1.038 0.00 0.00 +0.251 C ATOM 18 N LIG 1 -2.016 -0.601 -0.570 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -2.269 -0.154 0.305 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.401 -0.715 -2.176 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.080 -1.018 -1.450 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -4.391 -1.128 -0.695 0.00 0.00 -0.020 A ATOM 23 C LIG 1 -5.154 0.048 -0.400 0.00 0.00 -0.013 A ATOM 24 C LIG 1 -6.373 -0.086 0.314 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -7.149 1.045 0.619 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -6.732 2.315 0.234 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -5.543 2.479 -0.459 0.00 0.00 +0.020 A ATOM 28 CL LIG 1 -7.692 3.688 0.624 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -6.806 -1.351 0.723 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.050 -2.488 0.454 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.766 1.359 -0.770 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -4.838 -2.394 -0.239 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -4.056 -3.658 -0.488 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 7.398 0.083 -0.238 0.00 0.00 +0.148 C ATOM 35 O LIG 1 7.374 -0.509 0.841 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 8.700 0.504 -0.869 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 -1.851 2.283 2.120 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -1.463 1.376 1.093 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 3.129 1.933 2.409 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 3.966 2.062 1.911 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6