REMARK Name = BDB045327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.726 0.373 -0.871 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.228 1.484 -0.024 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.987 2.197 -0.687 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.931 1.240 -1.437 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.689 -0.266 -1.232 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.179 -0.760 0.138 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.187 -0.576 -1.351 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.179 -1.674 -1.776 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.284 2.500 0.426 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.805 3.481 -0.434 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.768 4.390 0.014 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.225 4.327 1.327 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.406 5.452 1.877 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.729 3.360 2.195 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.764 2.453 1.748 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.761 3.113 0.258 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.314 2.654 1.464 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.013 3.528 2.301 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.679 2.942 3.777 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.176 4.867 1.954 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.640 5.335 0.757 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.940 4.465 -0.084 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.167 -0.023 -0.825 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.681 -0.187 -2.250 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.779 0.994 -3.188 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -4.030 0.359 -2.651 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.386 -1.300 0.000 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.856 -1.191 1.006 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.524 -0.340 2.136 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.976 -0.855 0.150 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -2.893 -3.394 2.379 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.143 -2.881 1.654 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.313 -2.815 2.651 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.515 -3.837 0.513 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 2.407 -1.076 -2.358 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.839 -0.658 -2.635 0.00 0.00 +0.218 C ATOM 37 N LIG 1 4.896 -1.092 -1.898 0.00 0.00 -0.285 N ATOM 38 H LIG 1 5.704 -0.499 -2.053 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 4.062 0.208 -3.488 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 5.103 -2.186 -1.043 0.00 0.00 +0.033 A ATOM 41 C LIG 1 4.378 -3.376 -1.087 0.00 0.00 +0.023 A ATOM 42 C LIG 1 4.670 -4.417 -0.198 0.00 0.00 +0.002 A ATOM 43 C LIG 1 5.701 -4.283 0.728 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.457 -3.116 0.753 0.00 0.00 +0.002 A ATOM 45 C LIG 1 6.167 -2.079 -0.137 0.00 0.00 +0.023 A ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10