REMARK Name = BDB009665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.024 0.621 -0.749 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.742 -0.622 -0.365 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.078 -0.434 0.406 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.052 0.836 1.260 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.767 2.024 0.342 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.352 1.861 -0.208 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.443 2.801 -0.197 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.980 -1.525 -1.577 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.684 -1.063 -2.701 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.909 -1.904 -3.793 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.432 -3.213 -3.768 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.710 -4.248 -5.114 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.732 -3.688 -2.662 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.507 -2.848 -1.569 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.447 -1.653 1.246 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.583 -2.409 0.913 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.926 -3.535 1.661 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.322 -4.448 1.236 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.149 -3.928 2.746 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.017 -3.189 3.086 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.668 -2.059 2.341 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.922 3.392 1.056 0.00 0.00 +0.106 C ATOM 23 C LIG 1 -3.281 3.580 1.731 0.00 0.00 +0.020 C BRANCH 22 24 ATOM 24 C LIG 1 -1.728 4.565 0.113 0.00 0.00 +0.308 C ATOM 25 O LIG 1 -1.304 5.666 0.428 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 -2.168 4.345 -1.140 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 -1.965 5.187 -1.600 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 5 22 BRANCH 1 28 ATOM 28 C LIG 1 1.341 0.431 -1.325 0.00 0.00 +0.092 C BRANCH 28 30 ATOM 29 C LIG 1 1.265 2.401 -3.048 0.00 0.00 +0.006 C ATOM 30 C LIG 1 1.463 0.916 -2.788 0.00 0.00 +0.020 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 2.489 0.943 -0.409 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 N LIG 1 3.685 0.064 -0.549 0.00 0.00 -0.182 NA ATOM 33 C LIG 1 4.916 0.780 -0.919 0.00 0.00 +0.131 C BRANCH 32 34 ATOM 34 S LIG 1 3.841 -1.185 0.593 0.00 0.00 +0.034 S ATOM 35 O LIG 1 2.530 -1.772 0.784 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 4.973 -1.999 0.207 0.00 0.00 -0.158 OA BRANCH 34 37 ATOM 37 C LIG 1 4.332 -0.396 2.160 0.00 0.00 +0.148 C ATOM 38 C LIG 1 3.214 -0.076 3.116 0.00 0.00 +0.029 C ATOM 39 C LIG 1 4.104 -1.264 3.370 0.00 0.00 +0.029 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 11