REMARK Name = BDB035244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.080 0.339 2.073 0.00 0.00 +0.086 C ATOM 2 C LIG 1 6.804 0.770 1.387 0.00 0.00 +0.111 A ATOM 3 N LIG 1 6.476 0.312 0.131 0.00 0.00 -0.284 N ATOM 4 C LIG 1 5.200 0.577 -0.397 0.00 0.00 +0.264 A ATOM 5 O LIG 1 4.784 -0.006 -1.396 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 4.356 1.577 0.304 0.00 0.00 +0.078 A ATOM 7 C LIG 1 4.865 2.043 1.519 0.00 0.00 +0.079 A ATOM 8 C LIG 1 4.156 2.997 2.258 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.947 3.499 1.794 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.441 3.045 0.581 0.00 0.00 +0.015 A ATOM 11 C LIG 1 3.126 2.076 -0.176 0.00 0.00 +0.022 A ATOM 12 N LIG 1 6.069 1.594 2.058 0.00 0.00 -0.234 NA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 7.313 -0.592 -0.686 0.00 0.00 +0.178 C ATOM 14 C LIG 1 7.337 -2.023 -0.143 0.00 0.00 +0.242 C ATOM 15 O LIG 1 6.578 -2.445 0.725 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 8.286 -2.848 -0.706 0.00 0.00 -0.255 N ATOM 17 H LIG 1 8.313 -3.792 -0.344 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 9.374 -2.474 -1.457 0.00 0.00 +0.219 C ATOM 19 O LIG 1 10.270 -3.273 -1.711 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.389 -1.052 -1.973 0.00 0.00 +0.099 C ATOM 21 C LIG 1 8.729 -0.097 -0.985 0.00 0.00 +0.044 C ENDBRANCH 3 13 BRANCH 11 22 ATOM 22 S LIG 1 2.333 1.647 -1.725 0.00 0.00 -0.123 S BRANCH 22 23 ATOM 23 C LIG 1 1.554 0.055 -1.257 0.00 0.00 +0.090 C BRANCH 23 24 ATOM 24 C LIG 1 0.493 0.133 -0.139 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 N LIG 1 -0.570 1.140 -0.317 0.00 0.00 -0.299 NA ATOM 26 C LIG 1 -1.415 1.248 0.892 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -2.400 0.074 1.105 0.00 0.00 +0.100 C ATOM 28 N LIG 1 -3.259 -0.155 -0.071 0.00 0.00 -0.299 NA ATOM 29 C LIG 1 -2.431 -0.311 -1.281 0.00 0.00 +0.100 C ATOM 30 C LIG 1 -1.448 0.868 -1.474 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 -4.178 -1.284 0.124 0.00 0.00 +0.091 C BRANCH 31 32 ATOM 32 C LIG 1 -5.668 -0.877 -0.019 0.00 0.00 -0.016 C ATOM 33 C LIG 1 -5.982 -0.315 -1.430 0.00 0.00 +0.011 C ATOM 34 C LIG 1 -7.475 0.037 -1.557 0.00 0.00 -0.010 C ATOM 35 C LIG 1 -7.838 1.093 -0.501 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -7.562 0.545 0.909 0.00 0.00 -0.010 C ATOM 37 C LIG 1 -8.405 -0.721 1.134 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -8.046 -1.784 0.084 0.00 0.00 -0.010 C ATOM 39 C LIG 1 -8.318 -1.226 -1.321 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -6.069 0.192 1.033 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -6.553 -2.133 0.209 0.00 0.00 +0.011 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 11 22 TORSDOF 7