REMARK Name = BDB001558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.525 -0.155 0.943 0.00 0.00 -0.313 NA ATOM 2 H LIG 1 -0.599 -0.943 1.586 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.761 0.523 1.160 0.00 0.00 +0.098 C BRANCH 3 4 ATOM 4 C LIG 1 1.938 -0.389 0.773 0.00 0.00 +0.125 C BRANCH 4 5 ATOM 5 N LIG 1 3.220 0.277 1.116 0.00 0.00 -0.171 NA BRANCH 5 7 ATOM 6 O LIG 1 2.953 -0.412 3.551 0.00 0.00 -0.153 OA ATOM 7 S LIG 1 3.980 -0.197 2.553 0.00 0.00 +0.061 S ATOM 8 O LIG 1 5.081 0.709 2.803 0.00 0.00 -0.153 OA BRANCH 7 9 ATOM 9 C LIG 1 4.678 -1.785 2.145 0.00 0.00 +0.105 A ATOM 10 C LIG 1 5.968 -1.854 1.609 0.00 0.00 +0.028 A ATOM 11 C LIG 1 6.524 -3.098 1.310 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.800 -4.265 1.563 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.524 -4.193 2.124 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.962 -2.953 2.426 0.00 0.00 +0.028 A ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 5 15 ATOM 15 C LIG 1 4.095 0.568 -0.040 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 3.561 1.682 -0.911 0.00 0.00 -0.032 A ATOM 17 C LIG 1 3.426 2.977 -0.388 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.950 4.018 -1.187 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.609 3.776 -2.515 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.732 2.492 -3.044 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.207 1.449 -2.247 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -1.642 0.771 1.193 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C LIG 1 -3.018 0.156 0.860 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 N LIG 1 -3.103 -0.216 -0.576 0.00 0.00 -0.171 NA BRANCH 24 25 ATOM 25 S LIG 1 -4.114 0.694 -1.576 0.00 0.00 +0.061 S ATOM 26 O LIG 1 -4.002 0.201 -2.933 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -5.403 0.815 -0.929 0.00 0.00 -0.153 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.336 2.292 -1.551 0.00 0.00 +0.105 A ATOM 29 C LIG 1 -2.090 2.447 -2.167 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -1.465 3.692 -2.143 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.087 4.774 -1.518 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.337 4.617 -0.916 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.969 3.374 -0.932 0.00 0.00 +0.028 A ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -2.994 -1.660 -0.870 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 C LIG 1 -4.146 -2.525 -0.409 0.00 0.00 -0.032 A ATOM 36 C LIG 1 -4.045 -3.282 0.769 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.108 -4.080 1.196 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.283 -4.135 0.450 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.394 -3.394 -0.724 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.332 -2.596 -1.153 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14