REMARK Name = BDB013344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.086 -0.955 -0.741 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.903 -0.380 0.346 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.397 -0.293 -0.045 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.551 0.479 -1.359 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.702 -0.108 -2.503 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.420 1.050 -3.501 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.324 -0.664 -2.076 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.528 -0.876 -2.943 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.308 0.922 0.894 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.286 1.128 2.287 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.234 2.303 2.836 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.742 3.290 2.000 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.378 4.741 2.669 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.739 3.109 0.621 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.218 1.932 0.073 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.307 0.171 1.085 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.670 1.515 1.268 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.485 1.890 2.338 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.911 3.545 2.545 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.951 0.939 3.241 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.597 -0.397 3.077 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.780 -0.778 2.010 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.194 -1.593 -0.318 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.239 -3.096 -0.525 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.032 -3.966 -0.268 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.590 -3.848 -1.661 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.463 -0.903 -0.894 0.00 0.00 +0.132 C BRANCH 27 29 ATOM 28 C LIG 1 4.847 -1.621 -0.958 0.00 0.00 +0.131 C ATOM 29 N LIG 1 3.699 -1.237 -0.119 0.00 0.00 -0.177 NA BRANCH 29 30 ATOM 30 S LIG 1 4.036 -0.321 1.272 0.00 0.00 +0.067 S ATOM 31 O LIG 1 5.266 -0.822 1.847 0.00 0.00 -0.152 OA ATOM 32 O LIG 1 2.820 -0.224 2.048 0.00 0.00 -0.152 OA BRANCH 30 33 ATOM 33 C LIG 1 4.409 1.353 0.789 0.00 0.00 +0.144 A ATOM 34 S LIG 1 4.698 2.434 2.093 0.00 0.00 -0.057 S ATOM 35 C LIG 1 4.945 3.726 1.033 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 5.306 5.285 1.655 0.00 0.00 -0.076 Cl ATOM 37 C LIG 1 4.829 3.383 -0.288 0.00 0.00 +0.030 A ATOM 38 C LIG 1 4.521 1.996 -0.432 0.00 0.00 +0.038 A ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -2.434 -1.196 -3.332 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.198 -2.222 -2.550 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.740 -3.206 -1.997 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.513 -1.943 -2.472 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.894 -2.687 -1.958 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11