REMARK Name = BDB048537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.333 -0.545 -0.128 0.00 0.00 -0.016 A ATOM 2 C LIG 1 1.273 0.378 -0.085 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.056 -0.053 -0.088 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -0.360 -1.433 -0.134 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.693 -2.353 -0.173 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.020 -1.913 -0.171 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.722 -1.826 -0.138 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.130 -2.453 -1.417 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.518 -3.116 -1.273 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.599 -4.170 -0.237 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.608 -5.508 -0.820 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.511 -4.041 0.758 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.130 -2.578 1.076 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 6.430 0.786 -0.133 0.00 0.00 +0.059 A ATOM 15 C LIG 1 5.510 1.317 -1.043 0.00 0.00 +0.015 A ATOM 16 C LIG 1 4.179 0.884 -1.038 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.735 -0.089 -0.128 0.00 0.00 -0.018 A ATOM 18 C LIG 1 4.669 -0.613 0.781 0.00 0.00 +0.009 A ATOM 19 C LIG 1 6.002 -0.183 0.782 0.00 0.00 +0.015 A BRANCH 14 20 ATOM 20 C LIG 1 7.833 1.279 -0.180 0.00 0.00 +0.339 C ATOM 21 O LIG 1 8.232 2.108 -0.983 0.00 0.00 -0.245 OA BRANCH 20 23 ATOM 22 C LIG 1 9.946 1.111 0.800 0.00 0.00 +0.280 C ATOM 23 O LIG 1 8.584 0.682 0.781 0.00 0.00 -0.464 OA ENDBRANCH 20 23 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 3 24 ATOM 24 N LIG 1 -1.170 0.810 -0.039 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -2.046 0.291 -0.016 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -1.193 2.182 0.003 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -0.231 2.940 -0.047 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.550 2.787 0.031 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -3.566 2.399 0.923 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 -3.276 1.206 2.150 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -4.835 3.003 0.846 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.967 2.613 1.754 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -5.037 4.008 -0.110 0.00 0.00 +0.148 A ATOM 34 F LIG 1 -6.245 4.590 -0.208 0.00 0.00 -0.203 F ATOM 35 C LIG 1 -4.014 4.457 -0.958 0.00 0.00 +0.061 A ATOM 36 C LIG 1 -2.784 3.808 -0.905 0.00 0.00 +0.040 A BRANCH 35 37 ATOM 37 N LIG 1 -4.280 5.378 -1.983 0.00 0.00 -0.356 N ATOM 38 H LIG 1 -3.472 5.913 -2.288 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 -5.089 5.965 -1.787 0.00 0.00 +0.142 HD ENDBRANCH 35 37 ENDBRANCH 26 28 ENDBRANCH 3 24 TORSDOF 7