REMARK Name = BDB013622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.695 0.048 1.265 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.058 0.737 2.438 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.343 0.462 3.167 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.191 1.717 2.945 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.020 2.008 2.312 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.405 1.326 1.151 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.537 0.346 0.647 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.558 -1.029 0.632 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.101 0.396 -0.693 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -4.820 -0.476 -1.584 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -4.902 -1.747 -1.091 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -3.825 -2.630 -1.078 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -3.982 -3.924 -0.565 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.226 -4.332 -0.081 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.310 -3.456 -0.119 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -2.257 -2.139 -1.730 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -2.449 -1.733 -3.104 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -1.302 -3.177 -1.395 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -1.855 -0.775 -0.800 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.151 -2.168 -0.632 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.619 0.470 -1.099 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -6.190 1.812 -0.360 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.734 1.793 -0.809 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.734 1.659 0.460 0.00 0.00 +0.066 C BRANCH 24 25 ATOM 25 C LIG 1 3.548 0.383 0.136 0.00 0.00 -0.034 A ATOM 26 C LIG 1 4.326 -0.260 1.152 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.409 0.263 2.561 0.00 0.00 +0.046 C ATOM 28 C LIG 1 5.035 -1.432 0.799 0.00 0.00 +0.116 A ATOM 29 N LIG 1 5.855 -2.232 1.558 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 6.297 -3.221 0.794 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 5.761 -3.054 -0.428 0.00 0.00 -0.247 N ATOM 32 C LIG 1 6.070 -3.998 -1.468 0.00 0.00 +0.175 C ATOM 33 C LIG 1 4.962 -1.944 -0.488 0.00 0.00 +0.089 A ATOM 34 C LIG 1 4.205 -1.353 -1.494 0.00 0.00 +0.030 A ATOM 35 C LIG 1 3.504 -0.191 -1.152 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.604 2.788 -0.641 0.00 0.00 +0.073 C ATOM 37 C LIG 1 1.383 2.612 -1.578 0.00 0.00 +0.023 C ATOM 38 C LIG 1 2.422 4.178 0.024 0.00 0.00 +0.023 C BRANCH 36 39 ATOM 39 C LIG 1 3.875 2.884 -1.497 0.00 0.00 +0.311 C ATOM 40 O LIG 1 3.889 2.773 -2.715 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 5.014 3.135 -0.814 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 4.938 3.171 0.156 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8