REMARK Name = BDB034008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 -1.006 -0.054 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.388 -2.627 1.302 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.553 -2.357 0.245 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.140 -3.118 -0.286 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.790 -1.763 2.073 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 2.710 -4.370 2.551 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.746 -4.095 1.412 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.411 -1.094 -0.381 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.105 0.086 -0.207 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.613 0.896 0.149 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.927 -2.123 -0.811 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.539 0.206 -0.513 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 -4.190 1.350 0.320 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -4.041 1.095 1.834 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -4.726 2.181 2.660 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -4.217 3.570 2.291 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -4.357 3.838 0.797 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.674 2.756 -0.040 0.00 0.00 +0.005 C ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -3.751 0.340 -2.050 0.00 0.00 +0.125 C BRANCH 19 20 ATOM 20 N LIG 1 -5.121 0.647 -2.474 0.00 0.00 -0.327 N ATOM 21 H LIG 1 -5.480 1.515 -2.092 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -6.066 -0.380 -2.356 0.00 0.00 +0.122 A ATOM 23 N LIG 1 -5.696 -1.597 -1.936 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -6.646 -2.542 -1.883 0.00 0.00 +0.223 A ATOM 25 N LIG 1 -7.935 -2.385 -2.211 0.00 0.00 -0.244 NA ATOM 26 C LIG 1 -8.266 -1.159 -2.647 0.00 0.00 +0.116 A ATOM 27 C LIG 1 -7.368 -0.120 -2.742 0.00 0.00 +0.063 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 28 ATOM 28 C LIG 1 0.808 -0.389 -1.258 0.00 0.00 +0.094 C BRANCH 28 29 ATOM 29 C LIG 1 2.269 -0.173 -1.015 0.00 0.00 +0.082 A ATOM 30 S LIG 1 2.811 1.165 -0.085 0.00 0.00 -0.072 S ATOM 31 C LIG 1 4.441 0.653 -0.299 0.00 0.00 +0.039 A ATOM 32 C LIG 1 4.455 -0.495 -1.090 0.00 0.00 +0.078 A ATOM 33 C LIG 1 5.695 -1.086 -1.399 0.00 0.00 +0.029 A ATOM 34 C LIG 1 6.879 -0.521 -0.910 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.858 0.631 -0.114 0.00 0.00 -0.044 A ATOM 36 C LIG 1 5.624 1.230 0.198 0.00 0.00 +0.021 A ATOM 37 N LIG 1 3.213 -0.947 -1.506 0.00 0.00 -0.244 NA BRANCH 35 38 ATOM 38 C LIG 1 8.140 1.247 0.424 0.00 0.00 +0.013 C ATOM 39 C LIG 1 8.875 0.286 1.362 0.00 0.00 +0.012 C ATOM 40 C LIG 1 9.058 1.715 -0.708 0.00 0.00 +0.012 C ENDBRANCH 35 38 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 11