REMARK Name = BDB018078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.007 0.568 0.000 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.034 -0.439 0.081 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.235 -1.568 0.533 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.330 -0.148 -0.560 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.475 -0.807 0.242 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.692 0.062 -0.132 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.879 -0.089 0.794 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.980 -0.550 0.068 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -6.207 -0.787 0.651 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.316 -0.542 2.022 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.222 -0.071 2.769 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.823 -0.807 2.812 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.649 -0.703 -1.271 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.273 -1.009 -2.002 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.988 0.160 2.154 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.129 1.445 -0.148 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.322 -0.356 -1.513 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.780 -0.370 -2.609 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.760 1.323 -0.696 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.210 2.246 0.018 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.616 1.905 -0.436 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.672 -2.311 0.094 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -2.056 -3.060 1.219 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.229 -2.432 2.394 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.267 -4.436 1.141 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.751 -5.332 2.530 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -2.095 -5.098 -0.071 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.711 -4.377 -1.200 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.502 -2.996 -1.119 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.154 -0.066 0.877 0.00 0.00 +0.048 A ATOM 31 C LIG 1 5.755 1.004 0.086 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.396 1.200 -0.197 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.401 0.341 0.307 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.835 -0.723 1.112 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.193 -0.930 1.394 0.00 0.00 +0.026 A BRANCH 30 36 ATOM 36 N LIG 1 7.527 -0.308 1.161 0.00 0.00 -0.221 N ATOM 37 H LIG 1 7.743 -0.843 2.001 0.00 0.00 +0.173 HD BRANCH 36 39 ATOM 38 C LIG 1 7.877 -2.139 -0.802 0.00 0.00 +0.218 C ATOM 39 S LIG 1 8.583 -0.656 -0.107 0.00 0.00 +0.040 S ATOM 40 O LIG 1 8.524 0.394 -1.100 0.00 0.00 -0.155 OA ATOM 41 O LIG 1 9.836 -1.026 0.518 0.00 0.00 -0.155 OA ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -2.981 2.415 -0.848 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -2.590 3.828 -0.530 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.890 4.698 -1.543 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.327 4.959 -1.204 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6