REMARK Name = BDB057697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.572 2.001 -0.753 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.513 0.694 -1.272 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.568 -0.200 -1.019 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.685 0.191 -0.271 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.735 1.495 0.228 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.687 2.391 -0.008 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.515 2.792 -1.015 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 0.443 4.193 -0.752 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 0.263 4.751 -3.219 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -0.332 4.949 -1.832 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.672 0.220 -2.079 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.803 -0.055 -1.224 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.914 0.546 -0.421 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.790 -0.939 -1.592 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.716 -1.659 -2.582 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 3.982 -1.016 -0.702 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.425 0.074 0.054 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.555 -0.052 0.872 0.00 0.00 +0.009 A ATOM 19 C LIG 1 6.268 -1.261 0.947 0.00 0.00 -0.018 A ATOM 20 C LIG 1 5.819 -2.341 0.169 0.00 0.00 +0.009 A ATOM 21 C LIG 1 4.693 -2.219 -0.651 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 7.454 -1.389 1.809 0.00 0.00 -0.018 A ATOM 23 C LIG 1 7.546 -2.415 2.765 0.00 0.00 +0.008 A ATOM 24 C LIG 1 8.671 -2.537 3.586 0.00 0.00 +0.001 A ATOM 25 C LIG 1 9.725 -1.635 3.462 0.00 0.00 +0.000 A ATOM 26 C LIG 1 9.655 -0.612 2.521 0.00 0.00 +0.001 A ATOM 27 C LIG 1 8.528 -0.491 1.702 0.00 0.00 +0.008 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -3.821 -0.777 -0.033 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -4.893 -0.720 -1.133 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -5.694 0.570 -1.124 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -5.868 1.251 -2.126 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.240 0.915 0.061 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -6.160 0.242 0.765 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -5.818 -1.950 -1.179 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -6.614 -2.225 0.075 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -6.063 -2.969 1.127 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -6.794 -3.193 2.295 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.084 -2.683 2.421 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.648 -1.955 1.376 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.920 -1.731 0.207 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13