REMARK Name = BDB025245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.463 -1.556 1.172 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.686 -0.437 0.841 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.427 0.817 0.633 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.748 1.034 -0.851 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.700 1.992 1.278 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.310 2.152 0.697 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.583 0.840 0.585 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.185 0.845 0.377 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.336 1.916 0.294 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.860 1.431 0.021 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.838 0.046 0.084 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.487 -0.340 0.218 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.125 -1.579 0.227 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.514 -1.581 0.422 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.259 -0.408 0.632 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.690 -1.577 1.091 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.951 -0.898 0.150 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -3.093 -0.497 1.099 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -4.130 -1.622 1.274 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.276 -2.522 0.039 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.899 -1.797 -1.247 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.436 -1.354 -1.235 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.867 -2.488 2.487 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.723 -3.014 3.178 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.565 -2.724 2.720 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.558 -3.325 3.496 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.560 -3.721 2.071 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.760 -2.608 1.675 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -1.988 2.172 -0.208 0.00 0.00 -0.273 N ATOM 30 C LIG 1 -1.844 3.589 0.179 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.699 2.134 -1.457 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -2.119 2.046 -2.742 0.00 0.00 +0.062 A ATOM 33 CL LIG 1 -0.412 2.001 -3.029 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -2.933 2.027 -3.886 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -4.320 2.109 -3.779 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.907 2.217 -2.525 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.107 2.233 -1.381 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6