REMARK Name = BDB044959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 3.355 -2.728 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.052 1.949 -2.138 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.683 1.304 -1.891 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.205 1.395 -2.741 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.475 0.612 -0.702 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.578 0.122 0.165 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.958 0.797 -0.075 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.787 2.132 -0.802 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.730 -1.399 0.128 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.751 -2.118 -1.079 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.918 -3.505 -1.081 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.076 -4.187 0.121 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.279 -5.896 0.118 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.069 -3.493 1.328 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.899 -2.107 1.331 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.753 0.976 1.216 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.945 0.256 1.404 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.681 0.406 2.579 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.139 -0.483 2.790 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.248 1.270 3.582 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.066 1.989 3.409 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.323 1.841 2.236 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.954 0.284 -0.375 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.189 0.335 1.121 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.387 1.058 1.687 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.016 1.638 1.871 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.397 -1.032 -1.006 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.167 -1.236 -1.101 0.00 0.00 +0.031 S ATOM 29 O LIG 1 3.799 0.040 -1.345 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.435 -2.382 -1.941 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 3.553 -1.751 0.469 0.00 0.00 -0.194 NA ATOM 32 H LIG 1 3.052 -2.624 0.650 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 5.000 -1.969 0.752 0.00 0.00 +0.109 C BRANCH 33 34 ATOM 34 C LIG 1 5.810 -0.684 0.899 0.00 0.00 +0.004 C ATOM 35 C LIG 1 7.152 -0.834 1.671 0.00 0.00 +0.005 C ATOM 36 C LIG 1 7.854 -1.018 0.316 0.00 0.00 +0.001 C ATOM 37 C LIG 1 6.675 -0.262 -0.323 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 38 ATOM 38 C LIG 1 -2.793 1.083 -3.174 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -4.175 1.576 -3.504 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -4.468 2.417 -4.334 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.125 0.990 -2.751 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -5.966 1.375 -3.078 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 12