REMARK Name = BDB004519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.414 0.999 1.109 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.445 1.010 -0.036 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.962 -0.468 -0.114 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.604 -1.032 -1.496 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.770 -1.355 -2.188 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.769 -1.852 -3.474 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.528 -2.024 -4.085 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.337 -1.707 -3.413 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -2.453 -2.633 -5.696 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.875 -1.097 -1.402 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.837 -1.236 -1.673 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.370 -1.201 -2.110 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -4.519 -0.586 -0.164 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -5.329 -0.279 0.695 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.293 -1.201 1.112 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.919 -2.686 0.910 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.127 -3.616 0.830 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.240 -3.263 1.812 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.768 -2.360 2.939 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.061 -1.080 2.469 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.018 -0.436 1.241 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.594 -0.588 2.159 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -3.494 2.110 0.015 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -3.993 2.619 -1.198 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -3.525 2.120 -2.354 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -4.969 3.616 -1.224 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -5.568 4.217 -2.723 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -5.473 4.125 -0.032 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -5.002 3.627 1.182 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.024 2.627 1.207 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 0.828 1.145 0.152 0.00 0.00 -0.311 N ATOM 32 H LIG 1 0.734 0.136 0.249 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -0.183 1.855 0.765 0.00 0.00 +0.231 C ATOM 34 O LIG 1 -0.136 3.061 0.982 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 N LIG 1 4.701 0.190 0.233 0.00 0.00 -0.301 NA ATOM 36 C LIG 1 3.792 0.509 1.352 0.00 0.00 +0.086 C ATOM 37 C LIG 1 2.991 1.794 1.157 0.00 0.00 +0.037 C ATOM 38 C LIG 1 2.139 1.718 -0.118 0.00 0.00 +0.075 C ATOM 39 C LIG 1 2.838 0.924 -1.228 0.00 0.00 +0.037 C ATOM 40 C LIG 1 4.349 0.882 -1.018 0.00 0.00 +0.086 C BRANCH 35 41 ATOM 41 C LIG 1 6.112 0.400 0.620 0.00 0.00 +0.107 C BRANCH 41 42 ATOM 42 C LIG 1 7.104 -0.143 -0.404 0.00 0.00 +0.181 C BRANCH 42 44 ATOM 43 C LIG 1 9.742 -0.630 -1.135 0.00 0.00 +0.194 C ATOM 44 S LIG 1 8.776 0.062 0.184 0.00 0.00 -0.033 S ATOM 45 O LIG 1 8.961 -0.779 1.350 0.00 0.00 -0.175 OA ATOM 46 O LIG 1 9.063 1.483 0.237 0.00 0.00 -0.175 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 6