REMARK Name = BDB009914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.054 -0.447 0.281 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.188 0.979 -0.078 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.521 1.284 -0.826 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.932 0.114 -1.721 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.041 -1.132 -0.848 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -0.647 -1.478 -0.349 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.182 -2.610 -0.474 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.078 1.893 1.143 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.909 1.716 2.262 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.807 2.565 3.365 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.127 3.599 3.359 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.253 4.644 4.720 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.957 3.791 2.258 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.854 2.944 1.153 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.465 2.586 -1.618 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.286 3.663 -1.243 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.237 4.867 -1.946 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.251 6.175 -1.470 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.375 5.020 -3.028 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.553 3.962 -3.409 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.597 2.753 -2.709 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.419 -0.763 0.799 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 0.593 -1.370 3.152 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.421 -1.798 1.950 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.376 -1.222 -0.337 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 3.785 -0.820 -0.070 0.00 0.00 -0.179 NA ATOM 27 S LIG 1 4.149 0.851 -0.234 0.00 0.00 +0.032 S ATOM 28 O LIG 1 3.327 1.392 -1.295 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 4.192 1.431 1.086 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 5.805 0.598 -0.860 0.00 0.00 +0.186 C ATOM 31 C LIG 1 6.104 -0.872 -0.611 0.00 0.00 +0.041 C ATOM 32 C LIG 1 4.786 -1.614 -0.819 0.00 0.00 +0.111 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -2.674 -2.292 -1.634 0.00 0.00 +0.068 C BRANCH 33 34 ATOM 34 C LIG 1 -3.306 -3.313 -0.718 0.00 0.00 +0.046 A ATOM 35 N LIG 1 -4.499 -2.974 -0.167 0.00 0.00 -0.218 NA ATOM 36 C LIG 1 -5.054 -3.883 0.652 0.00 0.00 +0.212 A ATOM 37 C LIG 1 -4.515 -5.109 0.974 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -3.293 -5.437 0.403 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -2.678 -4.529 -0.456 0.00 0.00 +0.023 A BRANCH 36 40 ATOM 40 O LIG 1 -6.245 -3.498 1.172 0.00 0.00 -0.492 OA ATOM 41 H LIG 1 -6.332 -2.626 0.747 0.00 0.00 +0.294 HD ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9