REMARK Name = BDB025122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.610 2.281 -0.283 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.877 1.781 0.808 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.357 2.162 2.154 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -6.670 1.443 2.506 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.358 1.909 3.294 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.944 2.200 2.841 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.645 1.282 1.692 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.405 0.623 1.562 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.310 0.681 2.385 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.602 -0.100 1.841 0.00 0.00 +0.117 A ATOM 11 N LIG 1 0.121 -0.687 0.683 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -1.165 -0.219 0.482 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -2.128 -0.442 -0.505 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.354 0.225 -0.375 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.623 1.094 0.690 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -6.685 2.865 -0.168 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.863 -1.589 -0.196 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.223 -2.986 -0.320 0.00 0.00 +0.039 C ATOM 19 C LIG 1 0.582 -3.697 -1.639 0.00 0.00 +0.100 C ATOM 20 C LIG 1 1.990 -3.323 -2.102 0.00 0.00 +0.015 C ATOM 21 C LIG 1 2.126 -1.824 -2.380 0.00 0.00 +0.003 C ATOM 22 C LIG 1 1.167 -0.958 -1.561 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 0.462 -5.206 -1.507 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.477 -5.822 -0.453 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.340 -5.832 -2.700 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 0.347 -5.237 -3.473 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -5.712 2.696 -2.594 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -4.998 2.130 -1.494 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 1.978 -0.287 2.397 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 3.007 0.526 1.654 0.00 0.00 +0.070 A ATOM 31 N LIG 1 3.841 -0.130 0.802 0.00 0.00 -0.215 NA ATOM 32 C LIG 1 4.739 0.636 0.142 0.00 0.00 +0.234 A ATOM 33 C LIG 1 4.784 2.015 0.303 0.00 0.00 +0.177 A ATOM 34 N LIG 1 3.957 2.682 1.145 0.00 0.00 -0.256 NA ATOM 35 C LIG 1 3.067 1.909 1.810 0.00 0.00 +0.134 A BRANCH 32 36 ATOM 36 O LIG 1 5.539 -0.041 -0.741 0.00 0.00 -0.472 OA BRANCH 36 37 ATOM 37 C LIG 1 6.927 0.349 -0.693 0.00 0.00 +0.175 C ATOM 38 C LIG 1 7.794 -0.291 -1.744 0.00 0.00 +0.048 C ATOM 39 C LIG 1 7.437 1.161 -1.853 0.00 0.00 +0.048 C ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8