REMARK Name = BDB053507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.616 0.516 -3.727 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -1.169 1.117 -4.793 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -0.144 1.716 -5.413 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -0.341 2.238 -6.259 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 1.064 1.556 -4.790 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.787 0.761 -3.702 0.00 0.00 +0.073 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.598 -0.942 -1.933 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -2.823 -0.197 -2.822 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -1.421 -0.266 -2.781 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -0.819 -1.092 -1.820 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -1.597 -1.829 -0.923 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -2.987 -1.752 -0.978 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 N LIG 1 -5.016 -0.826 -1.971 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -5.447 -0.743 -2.892 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -5.754 0.244 -0.887 0.00 0.00 +0.072 S ATOM 16 O LIG 1 -7.093 0.464 -1.391 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -4.865 1.353 -0.618 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 -6.173 -2.269 2.904 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -5.274 -1.200 2.871 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -5.141 -0.428 1.712 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -5.908 -0.736 0.584 0.00 0.00 +0.109 A ATOM 22 C LIG 1 -6.817 -1.795 0.610 0.00 0.00 +0.032 A ATOM 23 C LIG 1 -6.940 -2.561 1.770 0.00 0.00 +0.047 A BRANCH 18 25 ATOM 24 C LIG 1 -5.699 -2.801 5.173 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -6.396 -3.098 3.969 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 5 26 ATOM 26 N LIG 1 2.208 2.122 -5.315 0.00 0.00 -0.267 N ATOM 27 H LIG 1 2.180 2.492 -6.259 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 3.488 2.091 -4.804 0.00 0.00 +0.249 C ATOM 29 O LIG 1 4.443 2.349 -5.535 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 3.746 1.811 -3.379 0.00 0.00 +0.037 A ATOM 31 C LIG 1 4.659 0.817 -3.037 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.920 0.554 -1.688 0.00 0.00 +0.024 A ATOM 33 C LIG 1 4.292 1.276 -0.655 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.417 2.307 -1.034 0.00 0.00 +0.024 A ATOM 35 C LIG 1 3.146 2.580 -2.380 0.00 0.00 +0.015 A BRANCH 33 36 ATOM 36 N LIG 1 4.595 0.969 0.681 0.00 0.00 -0.327 N ATOM 37 C LIG 1 4.269 -0.425 1.069 0.00 0.00 +0.120 C ATOM 38 C LIG 1 4.870 -0.765 2.454 0.00 0.00 +0.103 C ATOM 39 N LIG 1 4.458 0.184 3.510 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 5.096 -0.150 4.781 0.00 0.00 +0.105 C ATOM 41 C LIG 1 4.825 1.555 3.089 0.00 0.00 +0.103 C ATOM 42 C LIG 1 4.205 1.940 1.726 0.00 0.00 +0.120 C ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 8