REMARK Name = BDB044971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.982 3.057 2.789 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.400 2.169 1.596 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.159 1.552 0.943 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.950 2.057 1.127 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.354 0.463 0.079 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.433 -0.526 0.363 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.689 0.039 1.086 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.274 1.040 2.166 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.875 -1.282 -0.893 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.744 -2.679 -0.956 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.152 -3.381 -2.093 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.697 -2.693 -3.174 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.201 -3.557 -4.573 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.837 -1.308 -3.128 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.429 -0.606 -1.993 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.574 -1.059 1.673 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.850 -1.283 1.129 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.669 -2.295 1.633 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.227 -2.552 0.950 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.233 -3.098 2.683 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.969 -2.889 3.232 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.145 -1.879 2.730 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.869 -0.073 -0.610 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.438 0.981 -1.544 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.842 0.622 -2.957 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.644 1.491 -2.724 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.900 -0.608 0.388 0.00 0.00 +0.211 C BRANCH 27 28 ATOM 28 S LIG 1 3.062 -1.760 -0.321 0.00 0.00 +0.045 S ATOM 29 O LIG 1 3.801 -2.383 0.756 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 2.358 -2.584 -1.283 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 N LIG 1 4.095 -0.782 -1.224 0.00 0.00 -0.221 N ATOM 32 H LIG 1 4.242 -1.204 -2.142 0.00 0.00 +0.173 HD BRANCH 31 33 ATOM 33 C LIG 1 5.279 -0.309 -0.588 0.00 0.00 +0.048 A ATOM 34 C LIG 1 5.251 0.890 0.123 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.401 1.338 0.775 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.572 0.581 0.724 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.594 -0.625 0.024 0.00 0.00 +0.002 A ATOM 38 C LIG 1 6.445 -1.074 -0.630 0.00 0.00 +0.024 A ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -2.163 2.999 0.541 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.437 4.246 0.114 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.507 5.338 0.652 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.659 4.053 -0.964 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -0.201 4.910 -1.091 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11