REMARK Name = BDB025526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.071 0.546 -0.978 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.517 0.746 -0.974 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.275 0.340 0.105 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.736 -0.258 1.040 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.962 1.401 -2.200 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.676 1.738 -2.961 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.323 0.704 -2.442 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.903 1.390 0.311 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.246 2.117 0.928 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.626 1.623 -0.119 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.112 2.718 0.118 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.548 0.098 0.385 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.623 0.521 1.777 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.635 -0.011 2.615 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.319 -0.152 2.166 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.967 0.229 0.865 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.954 0.767 0.027 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.269 0.909 0.479 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.326 -0.757 0.543 0.00 0.00 +0.067 C ATOM 20 C LIG 1 9.183 0.141 1.720 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.005 0.664 2.237 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.362 1.633 3.614 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.025 1.288 3.410 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.336 0.509 2.400 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.841 1.616 -4.363 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.003 1.875 -4.784 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.787 0.619 0.074 0.00 0.00 +0.200 C BRANCH 27 28 ATOM 28 N LIG 1 -4.439 -0.414 -0.720 0.00 0.00 -0.239 N ATOM 29 N LIG 1 -5.304 -0.061 -1.695 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -5.730 -1.175 -2.276 0.00 0.00 -0.134 NA ATOM 31 C LIG 1 -5.117 -2.225 -1.661 0.00 0.00 +0.086 A ATOM 32 C LIG 1 -4.279 -1.769 -0.675 0.00 0.00 +0.134 A BRANCH 31 33 ATOM 33 C LIG 1 -5.324 -3.704 -2.046 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -6.728 -4.219 -2.224 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -5.917 -4.654 -1.038 0.00 0.00 +0.010 C ENDBRANCH 31 33 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -4.453 0.863 1.476 0.00 0.00 -0.007 C ATOM 37 C LIG 1 -5.908 1.354 1.278 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -3.695 1.984 2.223 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -4.505 -0.384 2.380 0.00 0.00 +0.013 C ENDBRANCH 27 36 ENDBRANCH 3 27 TORSDOF 9