REMARK Name = BDB059521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.384 -1.031 -0.633 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.648 -0.366 0.093 0.00 0.00 +0.251 C ATOM 3 N LIG 1 1.159 0.446 1.094 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.531 1.070 1.574 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.810 -0.366 -0.009 0.00 0.00 +0.074 A ATOM 6 S LIG 1 -1.543 -1.077 -1.395 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -3.101 -0.717 -0.838 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -4.341 -1.102 -1.577 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -5.557 -0.374 -0.961 0.00 0.00 +0.090 C ATOM 10 N LIG 1 -5.533 -0.414 0.521 0.00 0.00 -0.294 NA ATOM 11 C LIG 1 -4.385 0.351 1.055 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -3.110 -0.077 0.382 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -1.776 0.123 0.860 0.00 0.00 +0.026 A BRANCH 10 14 ATOM 14 C LIG 1 -6.782 0.111 1.097 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 C LIG 1 -7.981 -0.785 0.863 0.00 0.00 -0.033 A ATOM 16 C LIG 1 -7.941 -2.140 1.226 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -9.052 -2.961 1.027 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -10.216 -2.436 0.470 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.271 -1.090 0.112 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.160 -0.267 0.309 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 21 ATOM 21 C LIG 1 2.590 0.694 1.226 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 3.002 2.031 0.582 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 2.759 2.020 -0.828 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 3.047 2.872 -1.193 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 4.470 2.421 0.895 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 N LIG 1 5.500 1.386 0.687 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 5.553 0.924 -0.718 0.00 0.00 +0.120 C ATOM 28 C LIG 1 6.739 0.034 -1.035 0.00 0.00 -0.030 A ATOM 29 C LIG 1 7.866 -0.006 -0.197 0.00 0.00 -0.042 A ATOM 30 C LIG 1 8.957 -0.821 -0.532 0.00 0.00 +0.004 A ATOM 31 C LIG 1 8.939 -1.573 -1.707 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.830 -1.524 -2.548 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.867 0.772 1.091 0.00 0.00 +0.051 C ATOM 34 C LIG 1 6.737 -0.724 -2.216 0.00 0.00 +0.005 A ATOM 35 C LIG 1 6.823 1.894 1.092 0.00 0.00 +0.089 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 8