REMARK Name = BDB009794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.037 2.386 -3.368 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.649 1.123 -2.561 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.655 1.513 -1.465 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.018 2.563 -1.570 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.444 0.605 -0.421 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.503 -0.358 0.004 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.667 -0.609 -1.006 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.930 0.608 -1.893 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.946 -1.719 0.423 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.305 -2.273 1.663 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.830 -3.529 2.048 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.004 -4.246 1.194 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.584 -5.795 1.666 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.364 -3.719 -0.043 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.115 -2.465 -0.431 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.952 -1.062 -0.310 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.418 -2.374 -0.500 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.577 -2.814 0.140 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.129 -4.425 -0.104 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.289 -1.960 0.977 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.838 -0.656 1.177 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.677 -0.211 0.540 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.578 1.044 0.594 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -0.134 1.751 1.738 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.448 1.110 3.071 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.567 2.216 2.992 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.615 -0.051 0.958 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.919 0.538 1.444 0.00 0.00 -0.203 N BRANCH 28 29 ATOM 29 C LIG 1 3.780 1.042 0.391 0.00 0.00 +0.086 A ATOM 30 C LIG 1 4.300 0.247 -0.639 0.00 0.00 +0.146 A ATOM 31 F LIG 1 3.989 -1.053 -0.729 0.00 0.00 -0.203 F ATOM 32 C LIG 1 5.138 0.794 -1.608 0.00 0.00 +0.040 A ATOM 33 C LIG 1 5.465 2.148 -1.557 0.00 0.00 +0.003 A ATOM 34 C LIG 1 4.948 2.952 -0.540 0.00 0.00 +0.002 A ATOM 35 C LIG 1 4.108 2.401 0.432 0.00 0.00 +0.027 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 3.703 -0.434 2.620 0.00 0.00 +0.043 S ATOM 37 O LIG 1 4.439 -1.498 1.975 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 2.732 -0.731 3.656 0.00 0.00 -0.155 OA ATOM 39 C LIG 1 4.871 0.709 3.329 0.00 0.00 +0.218 C ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -1.014 0.097 -3.525 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 0.427 0.389 -3.854 0.00 0.00 +0.306 C ATOM 42 O LIG 1 1.394 -0.053 -3.257 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 0.572 1.212 -4.905 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 1.540 1.359 -4.963 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 11