REMARK Name = BDB009695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.276 0.187 0.541 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.773 -0.859 0.572 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.212 -0.331 0.273 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.246 1.200 0.235 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.199 1.761 -0.741 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.218 3.302 -0.611 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.195 1.291 -0.307 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.203 1.879 -0.703 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.463 -2.066 -0.318 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.231 -1.965 -1.534 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.465 -3.094 -2.324 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.001 -4.340 -1.910 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.295 -5.727 -2.881 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.699 -4.464 -0.715 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.932 -3.334 0.073 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.259 -0.858 1.250 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.172 -0.616 2.632 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.149 -1.107 3.498 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.020 -0.803 5.187 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.225 -1.841 3.006 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.327 -2.081 1.637 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.353 -1.593 0.764 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.567 0.017 1.288 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.570 -2.074 2.862 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.427 -0.565 2.716 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.675 -0.635 0.427 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 4.040 -0.651 1.039 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.911 -1.667 0.403 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.811 0.849 1.334 0.00 0.00 +0.034 S ATOM 30 O LIG 1 3.964 1.637 2.199 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 6.178 0.566 1.722 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.853 1.744 -0.251 0.00 0.00 +0.148 C ATOM 33 C LIG 1 6.065 1.498 -1.107 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.940 2.784 -0.335 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.396 1.355 -2.216 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C LIG 1 -2.762 1.702 -2.768 0.00 0.00 +0.237 C ATOM 37 N LIG 1 -2.795 2.911 -3.433 0.00 0.00 -0.195 N ATOM 38 H LIG 1 -1.974 3.190 -3.957 0.00 0.00 +0.182 HD ATOM 39 O LIG 1 -3.728 0.970 -2.575 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 O LIG 1 -4.013 3.141 -4.121 0.00 0.00 -0.283 OA ATOM 41 C LIG 1 -4.749 4.124 -3.401 0.00 0.00 +0.226 C ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11