REMARK Name = BDB020630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.766 1.418 1.043 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.110 0.420 0.185 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.004 -0.675 -0.349 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.240 0.508 -0.028 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.946 1.550 0.645 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.322 2.477 1.489 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.260 3.351 1.997 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.507 2.969 1.471 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -3.288 1.878 0.658 0.00 0.00 +0.101 A ATOM 10 C LIG 1 0.080 2.385 1.674 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.796 3.607 1.746 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -5.926 3.079 1.140 0.00 0.00 -0.247 NA ATOM 13 C LIG 1 -6.980 3.776 1.502 0.00 0.00 +0.156 A ATOM 14 S LIG 1 -6.693 5.085 2.573 0.00 0.00 -0.083 S ATOM 15 C LIG 1 -5.021 4.699 2.560 0.00 0.00 +0.075 A ENDBRANCH 8 11 BRANCH 1 18 ATOM 16 N LIG 1 2.946 1.792 0.137 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.457 1.912 -0.743 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 2.240 1.465 1.266 0.00 0.00 +0.245 C ATOM 19 O LIG 1 2.738 1.254 2.365 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 4.389 1.754 0.085 0.00 0.00 +0.145 C BRANCH 20 27 ATOM 21 C LIG 1 6.000 -3.194 -2.514 0.00 0.00 +0.063 C ATOM 22 C LIG 1 5.611 -1.964 -1.756 0.00 0.00 +0.016 A ATOM 23 N LIG 1 5.065 -0.931 -2.475 0.00 0.00 -0.326 N ATOM 24 H LIG 1 4.935 -1.020 -3.475 0.00 0.00 +0.169 HD ATOM 25 C LIG 1 4.644 0.256 -1.931 0.00 0.00 +0.254 A ATOM 26 O LIG 1 4.130 1.128 -2.625 0.00 0.00 -0.268 OA ATOM 27 C LIG 1 4.825 0.421 -0.450 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.366 -0.601 0.251 0.00 0.00 -0.039 A ATOM 29 C LIG 1 5.604 -0.614 1.736 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.762 -1.826 -0.431 0.00 0.00 +0.024 A ENDBRANCH 20 27 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 C LIG 1 -1.949 -0.469 -0.988 0.00 0.00 +0.101 C ATOM 32 C LIG 1 -3.047 0.093 -1.908 0.00 0.00 +0.031 C BRANCH 31 33 ATOM 33 N LIG 1 -2.269 -1.757 -0.344 0.00 0.00 -0.290 NA ATOM 34 C LIG 1 -3.357 -1.765 0.646 0.00 0.00 +0.113 C ATOM 35 C LIG 1 -4.581 -2.591 0.216 0.00 0.00 +0.175 C ATOM 36 O LIG 1 -4.271 -3.956 -0.094 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -2.936 -4.134 -0.586 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -2.388 -2.882 -1.288 0.00 0.00 +0.113 C ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 6