REMARK Name = BDB050133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.346 -3.181 -0.599 0.00 0.00 +0.036 C ATOM 2 C LIG 1 -3.217 -4.407 -0.787 0.00 0.00 +0.103 C ATOM 3 N LIG 1 -3.028 -5.367 0.339 0.00 0.00 -0.304 NA ATOM 4 H LIG 1 -3.262 -4.895 1.210 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -1.585 -5.729 0.346 0.00 0.00 +0.072 C ATOM 6 C LIG 1 -1.119 -6.275 -1.044 0.00 0.00 +0.100 C ATOM 7 N LIG 1 -2.235 -6.433 -2.002 0.00 0.00 -0.313 NA ATOM 8 H LIG 1 -2.920 -7.026 -1.524 0.00 0.00 +0.122 HD ATOM 9 C LIG 1 -0.753 -4.500 0.784 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -2.900 -5.112 -2.153 0.00 0.00 +0.104 C ATOM 11 C LIG 1 -1.183 -3.214 0.094 0.00 0.00 -0.029 C ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.244 -2.082 0.213 0.00 0.00 -0.021 A ATOM 13 C LIG 1 0.322 -1.501 -0.928 0.00 0.00 +0.008 A ATOM 14 C LIG 1 1.225 -0.440 -0.817 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.585 0.056 0.441 0.00 0.00 -0.046 A ATOM 16 C LIG 1 1.043 -0.541 1.584 0.00 0.00 +0.004 A ATOM 17 C LIG 1 0.142 -1.604 1.470 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 C LIG 1 2.569 1.196 0.561 0.00 0.00 +0.050 C BRANCH 18 19 ATOM 19 C LIG 1 4.020 0.686 0.610 0.00 0.00 +0.089 C BRANCH 19 20 ATOM 20 N LIG 1 5.024 1.771 0.626 0.00 0.00 -0.301 NA ATOM 21 C LIG 1 5.012 2.489 1.904 0.00 0.00 +0.105 C BRANCH 20 22 ATOM 22 C LIG 1 6.361 1.213 0.336 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 7.383 2.270 -0.048 0.00 0.00 +0.005 A ATOM 24 C LIG 1 7.317 2.921 -1.306 0.00 0.00 +0.065 A ATOM 25 CL LIG 1 6.085 2.485 -2.457 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 8.256 3.912 -1.647 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 8.232 4.745 -3.164 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 9.266 4.263 -0.751 0.00 0.00 +0.023 A ATOM 29 C LIG 1 9.348 3.627 0.484 0.00 0.00 +0.022 A ATOM 30 C LIG 1 8.419 2.642 0.834 0.00 0.00 +0.047 A ATOM 31 CL LIG 1 8.617 1.923 2.396 0.00 0.00 -0.083 Cl ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 1 33 ATOM 32 N LIG 1 -3.706 -1.132 -0.556 0.00 0.00 -0.290 N ATOM 33 C LIG 1 -2.857 -1.962 -1.288 0.00 0.00 +0.245 C ATOM 34 O LIG 1 -2.544 -1.775 -2.463 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.228 -1.480 0.750 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -4.720 -0.475 1.762 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -3.435 -1.202 2.000 0.00 0.00 +0.024 C ENDBRANCH 32 35 BRANCH 32 38 ATOM 38 C LIG 1 -4.320 0.003 -1.258 0.00 0.00 +0.143 C BRANCH 38 42 ATOM 39 C LIG 1 -3.922 3.775 -0.550 0.00 0.00 +0.123 A ATOM 40 C LIG 1 -4.516 2.537 -0.890 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -5.996 2.468 -1.182 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -3.723 1.361 -0.919 0.00 0.00 -0.024 A ATOM 43 C LIG 1 -2.342 1.474 -0.687 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -1.762 2.699 -0.373 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -2.549 3.843 -0.294 0.00 0.00 +0.046 A BRANCH 39 47 ATOM 46 C LIG 1 -4.197 6.126 -0.213 0.00 0.00 +0.277 C ATOM 47 O LIG 1 -4.768 4.853 -0.489 0.00 0.00 -0.495 OA ENDBRANCH 39 47 ENDBRANCH 38 42 ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 11