REMARK Name = BDB013900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 1.359 0.008 0.00 0.00 +0.160 C ATOM 2 C LIG 1 1.894 0.305 -1.114 0.00 0.00 +0.240 C ATOM 3 O LIG 1 2.997 -0.088 -1.518 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.680 -0.173 -1.621 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.590 0.435 -1.328 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -0.722 1.839 -1.239 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.955 2.400 -0.889 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.054 1.582 -0.648 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.951 0.198 -0.776 0.00 0.00 +0.122 A ATOM 10 C LIG 1 0.415 2.765 -1.581 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.728 -0.366 -1.127 0.00 0.00 +0.069 A ATOM 12 C LIG 1 1.545 2.745 -0.562 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.183 0.702 1.962 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.087 1.356 0.751 0.00 0.00 -0.303 N ATOM 15 H LIG 1 3.921 1.383 0.192 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.209 0.229 2.550 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.610 0.609 2.549 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.059 -0.849 2.427 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 5.710 0.853 4.742 0.00 0.00 +0.101 C ATOM 20 N LIG 1 4.542 1.137 3.924 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 3.709 0.747 4.368 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.728 -1.373 -2.470 0.00 0.00 +0.148 C BRANCH 22 23 ATOM 23 C LIG 1 0.190 -1.144 -3.866 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -0.895 -1.892 -4.349 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.394 -1.666 -5.633 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.810 -0.704 -6.454 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.276 0.040 -5.988 0.00 0.00 +0.000 A ATOM 28 C LIG 1 0.778 -0.185 -4.704 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 9 29 ATOM 29 O LIG 1 -4.098 -0.477 -0.472 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.178 -1.874 -0.706 0.00 0.00 +0.229 C BRANCH 30 31 ATOM 31 C LIG 1 -3.625 -2.747 0.426 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -4.090 -2.360 1.837 0.00 0.00 +0.038 C BRANCH 32 33 ATOM 33 C LIG 1 -3.391 -1.161 2.436 0.00 0.00 -0.047 A ATOM 34 C LIG 1 -1.997 -1.151 2.605 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -1.351 -0.031 3.134 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.093 1.086 3.517 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.481 1.082 3.377 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.128 -0.036 2.841 0.00 0.00 +0.003 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 10