REMARK Name = BDB016095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.105 -2.132 -0.168 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.980 -1.539 0.268 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.163 -2.245 0.317 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.206 -3.570 -0.112 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.006 -4.092 -0.539 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.170 -3.408 -0.573 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.378 0.915 0.102 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.258 0.071 0.146 0.00 0.00 +0.020 A ATOM 9 C LIG 1 3.318 -1.294 -0.213 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.566 -1.795 -0.616 0.00 0.00 +0.011 A ATOM 11 C LIG 1 5.695 -0.971 -0.662 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.600 0.378 -0.309 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 2.726 5.182 2.030 0.00 0.00 +0.172 C ATOM 14 N LIG 1 3.507 4.200 1.316 0.00 0.00 -0.274 N ATOM 15 N LIG 1 4.535 4.596 0.543 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 4.989 3.453 0.020 0.00 0.00 +0.142 A ATOM 17 C LIG 1 4.255 2.322 0.448 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.312 2.850 1.307 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -1.415 -4.370 -0.143 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -1.497 -5.699 0.220 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -2.804 -6.061 0.052 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -3.388 -7.356 0.305 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -3.582 -5.059 -0.394 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.735 -4.035 -0.521 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -1.330 -1.579 0.764 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -1.806 -2.186 1.431 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 -1.065 -0.257 1.352 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -2.362 0.519 1.573 0.00 0.00 +0.039 C BRANCH 28 29 ATOM 29 C LIG 1 -2.913 1.292 0.364 0.00 0.00 +0.081 C ATOM 30 N LIG 1 -2.407 2.691 0.162 0.00 0.00 -0.178 NA ATOM 31 C LIG 1 -3.222 3.443 -0.834 0.00 0.00 +0.109 C ATOM 32 C LIG 1 -3.266 2.713 -2.173 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.720 1.265 -2.023 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -2.899 0.529 -0.964 0.00 0.00 +0.021 C BRANCH 30 35 ATOM 35 S LIG 1 -0.847 3.250 0.477 0.00 0.00 +0.029 S ATOM 36 O LIG 1 -0.877 4.699 0.450 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 -0.310 2.576 1.639 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 0.087 2.725 -0.948 0.00 0.00 +0.215 C ENDBRANCH 30 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8