REMARK Name = BDB015804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.095 -0.003 -0.181 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.707 -1.216 0.217 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 -0.609 -1.437 0.171 0.00 0.00 +0.320 A ATOM 4 N LIG 1 -1.530 -0.562 -0.257 0.00 0.00 -0.195 NA ATOM 5 C LIG 1 -1.083 0.643 -0.664 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.256 0.964 -0.672 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.125 1.585 -1.143 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.048 2.895 -0.834 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -3.005 3.812 -1.247 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -2.837 5.206 -0.868 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.118 3.442 -1.997 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -4.992 4.207 -2.394 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -4.224 1.996 -2.320 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -3.281 1.140 -1.907 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 2.507 0.126 -0.139 0.00 0.00 -0.204 N ATOM 16 H LIG 1 2.850 -0.771 0.216 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 3.093 1.360 0.857 0.00 0.00 +0.044 S ATOM 18 O LIG 1 3.173 0.826 2.197 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 2.369 2.583 0.578 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.751 1.569 0.217 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 5.612 0.321 0.361 0.00 0.00 +0.024 C BRANCH 21 23 ATOM 22 C LIG 1 7.898 -0.671 -0.015 0.00 0.00 +0.004 C ATOM 23 C LIG 1 7.030 0.569 -0.152 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 24 ATOM 24 O LIG 1 -0.992 -2.688 0.598 0.00 0.00 -0.459 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.405 -2.914 0.644 0.00 0.00 +0.181 C ATOM 26 C LIG 1 -3.009 -2.348 1.932 0.00 0.00 +0.073 C ATOM 27 C LIG 1 -4.460 -2.780 2.066 0.00 0.00 +0.163 C ATOM 28 O LIG 1 -4.568 -4.202 2.033 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -4.092 -4.757 0.808 0.00 0.00 +0.163 C ATOM 30 C LIG 1 -2.623 -4.429 0.607 0.00 0.00 +0.073 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8