REMARK Name = BDB059498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.673 0.787 1.498 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -3.654 0.808 0.544 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -2.297 0.992 1.070 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -1.276 0.625 0.032 0.00 0.00 -0.019 A ATOM 5 C LIG 1 -1.596 0.407 -1.292 0.00 0.00 -0.003 A ATOM 6 S LIG 1 -0.249 0.036 -2.253 0.00 0.00 -0.088 S ATOM 7 C LIG 1 0.821 0.140 -0.912 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -2.985 0.470 -1.837 0.00 0.00 +0.062 C ATOM 9 C LIG 1 0.131 0.471 0.245 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -3.877 1.239 -0.851 0.00 0.00 +0.113 C ATOM 11 O LIG 1 -4.475 0.969 2.697 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -8.725 -0.064 0.304 0.00 0.00 -0.042 A ATOM 13 C LIG 1 -8.417 1.028 1.137 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -7.099 1.302 1.519 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -6.058 0.497 1.059 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -6.335 -0.608 0.254 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -7.654 -0.877 -0.123 0.00 0.00 +0.005 A BRANCH 12 19 ATOM 18 C LIG 1 -10.260 -0.376 -1.671 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -10.165 -0.396 -0.130 0.00 0.00 -0.013 C ATOM 20 C LIG 1 -11.223 0.595 0.405 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -10.551 -1.799 0.386 0.00 0.00 +0.015 C ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 7 22 ATOM 22 C LIG 1 2.244 -0.103 -1.121 0.00 0.00 +0.251 C ATOM 23 N LIG 1 2.973 -0.291 0.039 0.00 0.00 -0.308 N ATOM 24 H LIG 1 2.471 -0.550 0.878 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 2.783 -0.156 -2.224 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 4.355 -0.745 -0.004 0.00 0.00 +0.137 C BRANCH 26 27 ATOM 27 C LIG 1 5.016 -0.587 1.372 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 4.185 -1.241 2.351 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 4.590 -1.084 3.221 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 6.432 -1.202 1.411 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 7.391 -0.621 0.461 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 8.585 -1.487 0.358 0.00 0.00 +0.120 C ATOM 33 C LIG 1 9.707 -0.899 -0.472 0.00 0.00 -0.030 A ATOM 34 C LIG 1 9.769 0.480 -0.730 0.00 0.00 -0.042 A ATOM 35 C LIG 1 10.836 1.004 -1.472 0.00 0.00 +0.004 A ATOM 36 C LIG 1 11.850 0.167 -1.935 0.00 0.00 +0.000 A ATOM 37 C LIG 1 11.802 -1.199 -1.668 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.654 1.380 -0.267 0.00 0.00 +0.051 C ATOM 39 C LIG 1 10.738 -1.730 -0.937 0.00 0.00 +0.005 A ATOM 40 C LIG 1 7.804 0.740 0.840 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 7 22 TORSDOF 8