REMARK Name = BDB009724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.383 -1.361 -0.433 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.900 0.032 -0.587 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.442 0.194 -0.458 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.147 -1.085 -0.906 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.701 -2.288 -0.064 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.382 -3.547 -0.646 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.186 -2.470 -0.178 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.699 -3.586 0.026 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.203 1.031 0.338 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.195 0.866 1.733 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.465 1.783 2.557 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.109 2.881 1.995 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.938 3.999 3.006 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.089 3.078 0.617 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.432 2.161 -0.206 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.958 1.414 -1.219 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.462 2.512 -0.501 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.919 3.647 -1.172 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.522 4.986 -0.276 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.885 3.707 -2.563 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.390 2.624 -3.288 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.929 1.486 -2.621 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.079 -1.649 -0.662 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.900 -1.524 -2.487 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.671 -0.874 -1.862 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.876 -1.501 0.656 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.198 -2.121 0.597 0.00 0.00 -0.187 NA ATOM 28 H LIG 1 3.311 -3.073 0.256 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.319 -1.681 1.776 0.00 0.00 +0.076 S ATOM 30 O LIG 1 5.475 -2.531 1.585 0.00 0.00 -0.152 OA ATOM 31 O LIG 1 3.609 -1.652 3.039 0.00 0.00 -0.152 OA BRANCH 29 32 ATOM 32 C LIG 1 4.789 -0.001 1.366 0.00 0.00 +0.194 A ATOM 33 N LIG 1 4.748 0.308 0.040 0.00 0.00 -0.236 NA ATOM 34 C LIG 1 5.021 1.592 -0.271 0.00 0.00 +0.113 A ATOM 35 C LIG 1 5.305 2.571 0.671 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.315 2.219 2.019 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.047 0.904 2.384 0.00 0.00 +0.049 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -3.008 -2.193 1.446 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -4.455 -1.914 1.755 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -4.941 -0.793 1.733 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -5.179 -3.015 2.039 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -4.675 -3.852 2.030 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11