REMARK Name = BDB010640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.079 0.891 -0.766 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.474 2.040 -0.112 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.711 2.555 0.392 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.797 3.647 1.170 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.400 4.192 1.424 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.602 3.789 0.970 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.788 1.822 0.006 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.665 2.704 0.164 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.304 0.840 -0.718 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.009 -0.156 -1.326 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.237 -0.609 -0.597 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.508 -0.515 -1.478 0.00 0.00 +0.139 C ATOM 13 C LIG 1 5.766 -1.022 -0.755 0.00 0.00 +0.033 C ATOM 14 C LIG 1 5.462 -1.910 0.456 0.00 0.00 +0.003 C ATOM 15 C LIG 1 4.276 -2.827 0.193 0.00 0.00 +0.002 C ATOM 16 O LIG 1 4.370 -1.270 -2.698 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 3.106 -1.080 -3.349 0.00 0.00 +0.179 C ATOM 18 C LIG 1 2.994 -2.049 -0.100 0.00 0.00 +0.025 C ATOM 19 C LIG 1 2.258 0.063 -2.771 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 -0.380 5.363 2.331 0.00 0.00 +0.220 A ATOM 21 N LIG 1 0.796 5.799 2.814 0.00 0.00 -0.269 N ATOM 22 H LIG 1 1.707 5.406 2.645 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 0.527 6.831 3.623 0.00 0.00 +0.440 A ATOM 24 O LIG 1 1.342 7.470 4.267 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -0.828 7.045 3.616 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -1.390 6.048 2.751 0.00 0.00 -0.051 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 -2.986 2.343 -0.322 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -4.007 1.960 0.559 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -5.260 1.615 0.062 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 -6.512 1.119 1.123 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -5.466 1.672 -1.306 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -4.517 2.053 -2.193 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -3.314 2.400 -1.676 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 -0.937 -0.142 -1.324 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 -3.348 -4.472 1.796 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -2.585 -3.617 0.786 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -1.482 -2.809 1.478 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.733 -1.913 0.494 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.685 -0.983 -0.273 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.793 -1.798 -0.957 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.542 -2.687 0.033 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5