REMARK Name = BDB039056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.808 -2.460 -1.161 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.235 -1.361 -0.545 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.784 -1.355 -0.408 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.195 -0.030 0.005 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.007 1.087 0.306 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.432 2.312 0.668 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.046 2.466 0.773 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.248 1.350 0.496 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.117 1.126 0.501 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.332 -0.186 0.107 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.816 -0.796 -0.107 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.506 0.975 0.177 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.798 0.130 0.118 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.982 -0.467 0.331 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.168 -3.341 -1.724 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.680 -0.837 -0.057 0.00 0.00 +0.058 C ATOM 17 C LIG 1 -2.204 -1.357 1.286 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -3.556 -2.043 1.115 0.00 0.00 +0.110 C ATOM 19 N LIG 1 -3.440 -3.154 0.130 0.00 0.00 -0.181 NA ATOM 20 C LIG 1 -2.982 -2.664 -1.201 0.00 0.00 +0.110 C ATOM 21 C LIG 1 -1.619 -1.998 -1.062 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 -4.820 -4.165 0.085 0.00 0.00 +0.029 S ATOM 23 O LIG 1 -5.207 -4.451 1.450 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -5.757 -3.584 -0.852 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 -4.155 -5.665 -0.609 0.00 0.00 +0.215 C ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.793 -3.574 -1.710 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.167 -2.458 -1.077 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.156 2.102 0.847 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.027 2.585 2.296 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.216 3.246 -0.184 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.508 4.026 -0.125 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.568 5.258 0.539 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.769 5.966 0.609 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.920 5.449 0.016 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.871 4.226 -0.649 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.671 3.517 -0.720 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 6