REMARK Name = BDB052124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 -0.994 0.891 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.610 -1.555 1.085 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.313 -1.397 2.356 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.308 -2.561 2.374 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.600 -2.809 0.898 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.258 -2.542 0.237 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.164 -0.289 1.754 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.017 -0.061 2.400 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.004 0.856 3.850 0.00 0.00 -0.070 S ATOM 10 C LIG 1 2.956 2.076 3.094 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.230 1.700 1.778 0.00 0.00 +0.082 A ATOM 12 C LIG 1 4.009 2.558 0.955 0.00 0.00 -0.018 A ATOM 13 C LIG 1 4.481 3.762 1.525 0.00 0.00 +0.006 A ATOM 14 C LIG 1 4.193 4.113 2.840 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.425 3.277 3.645 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.695 0.474 1.404 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.364 2.251 -0.491 0.00 0.00 +0.015 C ATOM 18 C LIG 1 3.117 2.139 -1.369 0.00 0.00 +0.012 C ATOM 19 C LIG 1 5.236 1.002 -0.609 0.00 0.00 +0.012 C ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 20 ATOM 20 C LIG 1 -1.333 -1.256 -0.467 0.00 0.00 +0.162 C BRANCH 20 21 ATOM 21 C LIG 1 -0.856 -0.261 -1.552 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -1.239 1.205 -1.265 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -0.773 2.140 -2.380 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -1.292 1.698 -3.742 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -0.898 0.256 -4.041 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.371 -0.689 -2.939 0.00 0.00 +0.006 C ENDBRANCH 20 21 BRANCH 20 28 ATOM 27 C LIG 1 -3.444 -2.297 0.275 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -2.773 -1.208 -0.248 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -3.188 -0.316 -0.004 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -2.947 -3.418 0.334 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -4.843 -1.937 0.839 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -5.628 -3.202 1.183 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -6.724 -0.431 0.409 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -5.538 -1.070 -0.140 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -5.792 -1.629 -0.953 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 20 28 ENDBRANCH 1 20 TORSDOF 7