REMARK Name = BDB009704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.018 0.388 0.066 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.242 0.692 -0.656 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.454 0.885 0.288 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.544 -0.305 1.242 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.272 -0.419 2.101 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.263 -1.815 2.760 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.036 -0.268 1.290 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.090 -0.643 1.810 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.481 -0.293 -1.805 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.853 0.203 -3.068 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.106 -0.662 -4.136 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.988 -2.037 -3.954 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.296 -3.104 -5.266 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.619 -2.551 -2.715 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.367 -1.684 -1.647 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.752 1.226 -0.432 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.668 0.247 -0.848 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.830 0.608 -1.533 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.933 -0.611 -2.041 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.100 1.944 -1.814 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.201 2.928 -1.409 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.036 2.572 -0.726 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.277 0.836 -0.618 0.00 0.00 +0.095 C BRANCH 23 25 ATOM 24 C LIG 1 1.883 2.506 1.306 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.692 2.263 -0.182 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.482 -0.161 -0.767 0.00 0.00 +0.093 C ATOM 27 C LIG 1 2.063 -1.525 -1.307 0.00 0.00 +0.027 C BRANCH 26 28 ATOM 28 N LIG 1 3.225 -0.372 0.477 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 2.667 -0.543 1.328 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.798 0.115 0.674 0.00 0.00 +0.032 S ATOM 31 O LIG 1 5.051 0.132 2.097 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 4.996 1.298 -0.137 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.724 -1.252 -0.057 0.00 0.00 +0.142 C ATOM 34 C LIG 1 5.433 -2.570 0.653 0.00 0.00 +0.033 C ATOM 35 C LIG 1 7.218 -0.941 -0.025 0.00 0.00 +0.033 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.196 0.674 3.198 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.421 0.771 4.061 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.750 0.005 4.949 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.203 1.816 3.727 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.956 1.761 4.354 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11