REMARK Name = BDB049336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.286 0.765 -0.557 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.866 -0.322 0.368 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.365 0.052 0.389 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.191 -0.628 1.470 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.227 -1.353 0.880 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.143 -2.090 1.603 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.992 -2.104 2.987 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.946 -1.405 3.609 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.095 -3.008 3.951 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.161 -1.247 -0.496 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.771 -1.706 -1.157 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.031 -0.666 2.848 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.079 -0.479 -0.897 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.776 -0.271 -2.061 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.333 1.625 0.394 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.118 2.242 1.808 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.060 3.773 1.815 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.320 4.370 1.202 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.574 3.820 -0.193 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.596 2.288 -0.218 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.118 1.987 -0.382 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.373 2.331 -1.310 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.517 -1.782 0.091 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.139 -2.288 -1.161 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.040 -1.467 -2.216 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.167 -3.641 -1.342 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.639 -4.232 -2.890 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.103 -4.525 -0.270 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.259 -4.050 0.987 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.559 -2.695 1.164 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.061 0.386 -1.042 0.00 0.00 -0.281 N ATOM 32 H LIG 1 1.668 -0.154 -1.811 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.186 1.039 -0.190 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.506 1.709 0.789 0.00 0.00 -0.274 OA BRANCH 31 36 ATOM 35 C LIG 1 4.110 -0.469 -1.957 0.00 0.00 +0.142 A ATOM 36 C LIG 1 3.469 0.332 -0.987 0.00 0.00 +0.076 A ATOM 37 C LIG 1 4.234 1.008 -0.035 0.00 0.00 +0.028 A ATOM 38 C LIG 1 5.628 0.902 -0.046 0.00 0.00 +0.015 A ATOM 39 C LIG 1 6.266 0.122 -1.016 0.00 0.00 +0.040 A ATOM 40 C LIG 1 5.503 -0.573 -1.964 0.00 0.00 +0.060 A BRANCH 39 41 ATOM 41 C LIG 1 7.745 -0.020 -1.066 0.00 0.00 +0.242 C ATOM 42 O LIG 1 8.280 -0.964 -1.636 0.00 0.00 -0.270 OA ATOM 43 N LIG 1 8.497 0.963 -0.485 0.00 0.00 -0.325 N ATOM 44 H LIG 1 8.116 1.871 -0.259 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 9.495 0.906 -0.641 0.00 0.00 +0.145 HD ENDBRANCH 39 41 BRANCH 35 47 ATOM 46 C LIG 1 3.862 -1.974 -3.796 0.00 0.00 +0.277 C ATOM 47 O LIG 1 3.267 -1.102 -2.842 0.00 0.00 -0.493 OA ENDBRANCH 35 47 ENDBRANCH 31 36 ENDBRANCH 1 33 TORSDOF 5