REMARK Name = BDB027017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.508 -0.810 -0.064 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.323 -1.251 -1.205 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.754 0.401 0.083 0.00 0.00 +0.002 A ATOM 4 C LIG 1 4.082 0.663 1.288 0.00 0.00 +0.036 A ATOM 5 C LIG 1 2.708 0.389 1.363 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.980 -0.137 0.297 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.617 -0.286 0.728 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.575 0.156 2.040 0.00 0.00 +0.095 A ATOM 9 C LIG 1 2.669 -0.403 -0.904 0.00 0.00 +0.011 A ATOM 10 N LIG 1 1.832 0.557 2.408 0.00 0.00 -0.360 N ATOM 11 H LIG 1 2.088 0.921 3.316 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 4.042 -0.133 -0.997 0.00 0.00 +0.011 A BRANCH 3 17 ATOM 13 C LIG 1 9.095 1.733 -1.956 0.00 0.00 +0.086 C ATOM 14 C LIG 1 8.139 1.288 -0.917 0.00 0.00 +0.104 A ATOM 15 N LIG 1 6.808 1.091 -1.184 0.00 0.00 -0.342 N ATOM 16 H LIG 1 6.359 1.245 -2.075 0.00 0.00 +0.167 HD ATOM 17 C LIG 1 6.182 0.686 -0.026 0.00 0.00 +0.066 A ATOM 18 C LIG 1 7.206 0.665 0.903 0.00 0.00 +0.139 A ATOM 19 N LIG 1 8.403 1.034 0.345 0.00 0.00 -0.240 NA ENDBRANCH 3 17 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 -1.930 -0.839 0.574 0.00 0.00 +0.156 C BRANCH 20 21 ATOM 21 C LIG 1 -2.121 -2.098 1.410 0.00 0.00 -0.023 A ATOM 22 C LIG 1 -1.877 -3.375 0.879 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -2.066 -4.517 1.659 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.508 -4.399 2.975 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.764 -3.140 3.513 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.575 -1.996 2.735 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 -2.936 -0.702 -0.507 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 -2.797 -1.458 -1.180 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.320 -0.661 -0.035 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -5.293 -0.294 -1.168 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -5.261 1.172 -1.538 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -6.192 2.064 -0.988 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.154 3.421 -1.322 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.184 3.891 -2.203 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -5.137 5.562 -2.611 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -4.250 3.017 -2.754 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -4.288 1.661 -2.422 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 8