REMARK Name = BDB053633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.843 0.679 -1.275 0.00 0.00 +0.051 A ATOM 2 C LIG 1 2.166 -0.527 -1.123 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.789 -0.531 -0.871 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.060 0.663 -0.742 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.765 1.864 -0.866 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.143 1.874 -1.119 0.00 0.00 +0.026 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.313 0.583 -0.497 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.709 -0.342 -0.410 0.00 0.00 +0.155 HD BRANCH 7 9 ATOM 9 C LIG 1 -2.331 1.520 -0.330 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -3.541 0.979 -0.098 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -4.514 1.891 0.060 0.00 0.00 +0.164 A ATOM 12 C LIG 1 -4.368 3.263 0.004 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -5.658 3.773 0.231 0.00 0.00 +0.146 A ATOM 14 N LIG 1 -6.567 2.811 0.418 0.00 0.00 -0.177 NA ATOM 15 C LIG 1 -3.090 3.733 -0.240 0.00 0.00 +0.127 A ATOM 16 N LIG 1 -5.845 1.667 0.308 0.00 0.00 -0.243 N ATOM 17 N LIG 1 -2.081 2.845 -0.406 0.00 0.00 -0.222 NA BRANCH 16 18 ATOM 18 C LIG 1 -6.516 0.371 0.462 0.00 0.00 +0.109 C ATOM 19 C LIG 1 -6.130 -0.267 1.806 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -6.427 -1.754 1.978 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -7.757 -2.223 1.398 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.655 -2.610 -0.075 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -7.494 -1.444 -1.045 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -6.303 -0.524 -0.770 0.00 0.00 +0.027 C ENDBRANCH 16 18 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 N LIG 1 4.262 0.763 -1.478 0.00 0.00 -0.206 N BRANCH 25 27 ATOM 26 C LIG 1 4.109 0.793 -4.179 0.00 0.00 +0.218 C ATOM 27 S LIG 1 4.937 -0.019 -2.826 0.00 0.00 +0.043 S ATOM 28 O LIG 1 4.558 -1.416 -2.813 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 6.336 0.354 -2.887 0.00 0.00 -0.155 OA ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 5.103 0.800 -0.242 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 5.487 -0.600 0.283 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 6.234 -0.568 1.557 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 7.546 0.106 1.404 0.00 0.00 +0.112 C ATOM 34 C LIG 1 8.558 -0.351 2.466 0.00 0.00 +0.175 C ATOM 35 O LIG 1 8.877 -1.745 2.365 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 7.806 -2.527 1.819 0.00 0.00 +0.175 C ATOM 37 C LIG 1 6.420 -1.931 2.108 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 8