REMARK Name = BDB045315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.358 -0.985 0.577 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.704 -1.700 -0.676 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.415 -2.293 -1.338 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.786 -1.322 -1.359 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.525 0.058 -0.725 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -0.257 0.950 -1.711 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.241 -0.139 0.596 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.087 0.475 1.611 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.768 -2.793 -0.523 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -4.054 -2.587 -1.053 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -5.041 -3.570 -0.947 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.752 -4.775 -0.317 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.962 -5.991 -0.194 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.487 -5.001 0.219 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.502 -4.014 0.120 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.610 -2.919 -2.716 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.002 -4.154 -2.997 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.150 -4.755 -4.247 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.605 -6.270 -4.562 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.905 -4.138 -5.239 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.511 -2.910 -4.978 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.362 -2.302 -3.728 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.393 -0.768 1.634 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.871 -1.248 2.981 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.988 -2.690 3.413 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.836 -1.643 4.075 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.829 0.710 1.715 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.581 0.879 1.434 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.830 0.477 0.059 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.271 0.206 2.519 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.456 2.860 1.342 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.945 2.670 1.563 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.181 3.451 0.484 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.571 3.196 2.954 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.913 0.697 -0.403 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 1.909 2.163 0.005 0.00 0.00 +0.214 C ATOM 37 N LIG 1 3.078 2.777 0.343 0.00 0.00 -0.310 N ATOM 38 H LIG 1 2.883 3.749 0.562 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 0.889 2.852 0.043 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 4.496 2.434 0.161 0.00 0.00 +0.035 C ATOM 41 C LIG 1 5.342 3.549 0.843 0.00 0.00 +0.027 C ATOM 42 C LIG 1 6.843 3.350 0.604 0.00 0.00 +0.020 C ATOM 43 C LIG 1 7.095 2.000 -0.088 0.00 0.00 +0.068 C ATOM 44 C LIG 1 6.388 2.043 -1.468 0.00 0.00 +0.020 C ATOM 45 C LIG 1 6.429 0.892 0.754 0.00 0.00 +0.020 C ATOM 46 C LIG 1 4.903 2.411 -1.326 0.00 0.00 +0.027 C ATOM 47 C LIG 1 4.906 1.089 0.800 0.00 0.00 +0.027 C BRANCH 43 48 ATOM 48 C LIG 1 8.590 1.741 -0.274 0.00 0.00 +0.311 C ATOM 49 O LIG 1 9.138 1.627 -1.361 0.00 0.00 -0.250 OA BRANCH 48 50 ATOM 50 O LIG 1 9.290 1.647 0.878 0.00 0.00 -0.480 OA ATOM 51 H LIG 1 8.774 1.756 1.696 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 43 48 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12