REMARK Name = BDB062536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.560 1.482 -0.495 0.00 0.00 +0.062 A ATOM 2 C LIG 1 4.758 1.356 0.641 0.00 0.00 +0.061 A ATOM 3 C LIG 1 3.752 0.380 0.707 0.00 0.00 +0.132 A ATOM 4 O LIG 1 3.065 0.379 1.902 0.00 0.00 -0.454 OA ATOM 5 C LIG 1 1.697 0.397 1.815 0.00 0.00 +0.150 A ATOM 6 C LIG 1 1.000 -0.716 1.346 0.00 0.00 +0.094 A ATOM 7 C LIG 1 1.788 -1.911 0.859 0.00 0.00 +0.021 C ATOM 8 C LIG 1 2.398 -2.854 1.885 0.00 0.00 +0.014 C ATOM 9 C LIG 1 2.543 -1.645 -0.420 0.00 0.00 +0.052 C ATOM 10 C LIG 1 1.220 -3.305 1.076 0.00 0.00 +0.014 C ATOM 11 N LIG 1 -0.357 -0.725 1.280 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -1.010 0.378 1.704 0.00 0.00 +0.215 A ATOM 13 C LIG 1 -0.382 1.500 2.220 0.00 0.00 +0.071 A ATOM 14 C LIG 1 1.005 1.508 2.281 0.00 0.00 +0.053 A ATOM 15 C LIG 1 3.560 -0.519 -0.357 0.00 0.00 -0.004 A ATOM 16 C LIG 1 4.376 -0.369 -1.499 0.00 0.00 +0.008 A ATOM 17 C LIG 1 5.363 0.618 -1.571 0.00 0.00 +0.015 A ENDROOT BRANCH 1 19 ATOM 18 O LIG 1 6.819 3.335 0.384 0.00 0.00 -0.245 OA ATOM 19 C LIG 1 6.596 2.542 -0.511 0.00 0.00 +0.337 C BRANCH 19 20 ATOM 20 O LIG 1 7.310 2.557 -1.651 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 7.942 3.295 -1.522 0.00 0.00 +0.295 HD ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 12 22 ATOM 22 O LIG 1 -2.389 0.425 1.652 0.00 0.00 -0.471 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.986 -0.649 0.914 0.00 0.00 +0.272 C BRANCH 23 24 ATOM 24 C LIG 1 -2.985 -0.420 -0.556 0.00 0.00 +0.060 A ATOM 25 C LIG 1 -2.512 -1.247 -1.551 0.00 0.00 +0.147 A ATOM 26 O LIG 1 -2.709 -0.665 -2.761 0.00 0.00 -0.358 OA ATOM 27 N LIG 1 -3.323 0.559 -2.592 0.00 0.00 -0.078 NA ATOM 28 C LIG 1 -3.478 0.713 -1.269 0.00 0.00 +0.123 A BRANCH 28 29 ATOM 29 C LIG 1 -4.087 1.920 -0.729 0.00 0.00 +0.041 A ATOM 30 C LIG 1 -5.442 1.938 -0.359 0.00 0.00 +0.052 A ATOM 31 CL LIG 1 -6.464 0.548 -0.512 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -6.024 3.102 0.160 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -5.263 4.258 0.316 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -3.918 4.253 -0.044 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -3.330 3.093 -0.564 0.00 0.00 +0.052 A ATOM 36 CL LIG 1 -1.646 3.178 -0.962 0.00 0.00 -0.083 Cl ENDBRANCH 28 29 BRANCH 25 37 ATOM 37 C LIG 1 -1.831 -2.624 -1.353 0.00 0.00 +0.058 C ATOM 38 C LIG 1 -2.137 -3.736 -2.322 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -2.666 -3.800 -0.919 0.00 0.00 +0.012 C ENDBRANCH 25 37 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 12 22 TORSDOF 7