REMARK Name = BDB011257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.717 0.236 0.583 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.729 0.319 -0.409 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.461 0.517 0.229 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.894 0.697 -0.136 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.446 1.023 1.217 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.487 0.885 2.248 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.624 0.987 3.457 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.248 0.614 1.574 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.106 0.417 1.823 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.842 1.160 1.458 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.684 1.960 0.654 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.181 2.896 -0.411 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.073 1.951 0.889 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.622 1.209 1.932 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.785 0.471 2.757 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.456 -0.441 4.054 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.410 0.449 2.530 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.532 -0.551 -0.733 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.198 -0.478 -1.968 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.801 -1.610 -2.524 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.747 -2.827 -1.850 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.487 -4.219 -2.537 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.096 -2.922 -0.623 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.493 -1.791 -0.068 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.994 1.014 -0.149 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.142 -0.001 0.327 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.666 -1.274 0.605 0.00 0.00 +0.017 A ATOM 28 C LIG 1 5.022 -1.558 0.391 0.00 0.00 -0.036 A ATOM 29 C LIG 1 5.854 -0.545 -0.098 0.00 0.00 +0.008 A ATOM 30 C LIG 1 5.345 0.729 -0.369 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 4.288 3.359 -0.351 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.421 2.233 -0.415 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.577 -2.927 0.703 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 6.282 -3.014 2.034 0.00 0.00 +0.309 C ATOM 35 O LIG 1 6.633 -2.104 2.766 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 6.555 -4.293 2.374 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 7.008 -4.212 3.240 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.978 0.201 -1.846 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.688 -1.207 -2.362 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.280 1.274 -2.681 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8