REMARK Name = BDB017866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.379 0.861 1.659 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.989 1.174 0.343 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.914 0.496 -0.203 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.323 0.636 -1.539 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.249 -0.233 -1.608 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.096 -1.020 -0.388 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.752 1.378 -2.402 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.207 -0.482 0.488 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.568 -0.811 1.783 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.652 -0.136 2.360 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.292 -2.527 -0.646 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.662 -3.473 -0.223 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.477 -4.839 -0.456 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.665 -5.282 -1.116 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.890 -6.963 -1.403 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.626 -4.371 -1.543 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.442 -3.005 -1.310 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.856 1.335 1.530 0.00 0.00 +0.046 C ATOM 19 C LIG 1 4.559 1.585 2.310 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.279 3.088 2.432 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.763 1.085 3.638 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.512 1.569 4.025 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.191 -0.803 0.197 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.534 0.529 0.563 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -2.678 0.459 1.559 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -3.766 1.515 1.458 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.056 0.104 1.028 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -2.241 -0.042 2.920 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -3.265 0.088 3.899 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -3.974 -0.526 3.650 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 -0.473 -0.501 -2.839 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 C LIG 1 -1.715 0.340 -3.000 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -2.986 -0.236 -2.866 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.136 0.544 -3.015 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -4.028 1.910 -3.295 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -2.764 2.491 -3.430 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -1.616 1.710 -3.286 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -5.208 2.710 -3.439 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -6.166 3.356 -3.553 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11