REMARK Name = BDB052805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.529 -2.565 -1.614 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.070 -1.115 -1.939 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.362 -0.709 -3.397 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.688 -1.280 -3.871 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.685 -2.736 -3.902 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.436 -3.079 -4.829 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.847 -3.373 -2.886 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.396 -0.857 -1.642 0.00 0.00 -0.025 A ATOM 9 C LIG 1 0.785 0.237 -0.879 0.00 0.00 +0.116 A ATOM 10 N LIG 1 2.068 0.539 -0.570 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 3.058 -0.246 -1.049 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.750 -1.359 -1.827 0.00 0.00 +0.044 A ATOM 13 C LIG 1 1.422 -1.665 -2.130 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 N LIG 1 4.357 0.062 -0.724 0.00 0.00 -0.312 N ATOM 15 C LIG 1 4.629 1.220 0.135 0.00 0.00 +0.151 C ATOM 16 C LIG 1 6.147 1.440 -0.002 0.00 0.00 +0.192 C ATOM 17 C LIG 1 6.396 0.999 -1.442 0.00 0.00 +0.065 C ATOM 18 C LIG 1 5.484 -0.215 -1.607 0.00 0.00 +0.110 C BRANCH 16 19 ATOM 19 O LIG 1 6.845 0.567 0.909 0.00 0.00 -0.484 OA BRANCH 19 20 ATOM 20 C LIG 1 7.934 1.160 1.497 0.00 0.00 +0.157 A ATOM 21 C LIG 1 9.215 0.710 1.154 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 9.453 -0.554 -0.001 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 10.351 1.271 1.750 0.00 0.00 +0.027 A ATOM 24 C LIG 1 10.223 2.267 2.725 0.00 0.00 -0.047 A ATOM 25 C LIG 1 11.437 2.897 3.341 0.00 0.00 +0.044 C ATOM 26 C LIG 1 8.940 2.695 3.090 0.00 0.00 +0.027 A ATOM 27 C LIG 1 7.804 2.134 2.497 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 6.262 2.664 3.070 0.00 0.00 -0.080 Cl ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 30 ATOM 29 N LIG 1 -2.450 -2.316 0.711 0.00 0.00 -0.294 N ATOM 30 C LIG 1 -2.734 -2.527 -0.656 0.00 0.00 +0.221 C ATOM 31 O LIG 1 -3.892 -2.600 -1.067 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 -1.329 -3.025 1.307 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -0.008 -2.337 1.535 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -0.809 -2.806 2.706 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -3.612 -2.068 1.575 0.00 0.00 +0.144 C BRANCH 35 42 ATOM 36 C LIG 1 -6.143 0.504 0.290 0.00 0.00 +0.063 A ATOM 37 N LIG 1 -5.573 1.711 0.679 0.00 0.00 -0.142 N ATOM 38 O LIG 1 -6.117 2.832 0.430 0.00 0.00 -0.164 OA ATOM 39 C LIG 1 -4.375 1.688 1.370 0.00 0.00 +0.153 A ATOM 40 C LIG 1 -3.726 0.496 1.681 0.00 0.00 +0.065 A ATOM 41 CL LIG 1 -2.241 0.617 2.549 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -4.280 -0.729 1.305 0.00 0.00 -0.009 A ATOM 43 C LIG 1 -5.503 -0.706 0.615 0.00 0.00 +0.031 A BRANCH 36 44 ATOM 44 C LIG 1 -7.438 0.511 -0.481 0.00 0.00 +0.059 C BRANCH 44 45 ATOM 45 C LIG 1 -8.672 0.327 0.413 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -9.168 1.635 1.023 0.00 0.00 +0.160 C BRANCH 46 48 ATOM 47 C LIG 1 -9.848 3.806 0.406 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -9.675 2.461 -0.024 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 42 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 12