REMARK Name = BDB034185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.422 1.076 2.345 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.621 0.336 1.857 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.450 0.944 0.911 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.520 0.215 0.425 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.555 0.594 -0.577 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -4.343 -0.625 -0.699 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -3.953 -1.591 0.212 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.481 -2.657 0.456 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.762 -1.075 0.895 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.974 -1.683 1.855 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.887 -0.957 2.346 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -5.552 -0.664 -1.513 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -6.793 -0.600 -0.623 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -7.040 0.374 0.090 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -7.608 -1.702 -0.607 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -8.412 -1.646 0.002 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -7.416 -2.915 -1.214 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -8.235 -3.821 -1.068 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.165 -3.092 -2.037 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -5.610 -1.779 -2.555 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 2.497 1.516 1.079 0.00 0.00 +0.097 C ATOM 22 C LIG 1 1.710 0.524 2.002 0.00 0.00 +0.190 C ATOM 23 C LIG 1 2.479 0.295 3.313 0.00 0.00 +0.046 C ATOM 24 C LIG 1 2.758 1.599 4.056 0.00 0.00 +0.004 C ATOM 25 C LIG 1 3.470 2.608 3.164 0.00 0.00 +0.002 C ATOM 26 C LIG 1 2.725 2.840 1.850 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 2.789 1.186 -2.003 0.00 0.00 +0.048 C ATOM 28 C LIG 1 1.700 0.617 -1.065 0.00 0.00 +0.094 C ATOM 29 N LIG 1 1.790 1.804 -0.196 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 2.658 2.482 -1.176 0.00 0.00 +0.094 C BRANCH 27 32 ATOM 31 C LIG 1 4.248 -0.896 -2.741 0.00 0.00 +0.057 A ATOM 32 C LIG 1 4.178 0.374 -2.107 0.00 0.00 -0.024 A ATOM 33 C LIG 1 5.395 0.874 -1.594 0.00 0.00 +0.006 A ATOM 34 C LIG 1 6.596 0.162 -1.688 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.618 -1.080 -2.307 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 8.092 -1.956 -2.422 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 5.451 -1.614 -2.837 0.00 0.00 +0.039 A BRANCH 31 39 ATOM 38 N LIG 1 2.103 -1.946 -3.761 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 3.067 -1.482 -3.311 0.00 0.00 +0.099 C ENDBRANCH 31 39 ENDBRANCH 27 32 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6