REMARK Name = BDB051477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.750 -0.731 1.103 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.134 0.421 0.302 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.906 1.726 0.357 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.118 2.196 -0.940 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.789 3.369 -1.220 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.280 4.095 -0.135 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.097 3.628 1.176 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.583 4.320 2.217 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.127 5.567 -0.424 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.592 1.304 -1.854 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.640 1.386 -2.860 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.416 2.436 1.433 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.041 0.195 -1.227 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.524 -0.742 -1.812 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.349 0.429 0.801 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.574 -1.006 1.361 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.706 -1.756 1.218 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.622 -2.290 0.343 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.727 1.537 1.778 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.362 2.688 1.279 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.706 3.738 2.132 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.478 5.136 1.494 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.425 3.662 3.492 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.792 2.530 4.002 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.442 1.477 3.152 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.708 -1.733 0.609 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.954 -1.169 0.795 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.057 -0.344 1.372 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.517 -2.725 -0.090 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.129 -1.680 0.115 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.193 -1.190 -1.331 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.404 -1.771 -2.062 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.597 -1.266 -1.452 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.714 -0.370 -1.831 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.420 -1.386 -3.546 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.582 0.030 -3.662 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.573 0.233 -4.614 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.189 -1.240 0.852 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -2.750 -3.263 -0.710 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.680 -2.098 -0.352 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.957 -1.254 -1.606 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.043 -2.710 0.069 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10