REMARK Name = BDB005373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 0.043 -1.376 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.058 0.760 -0.463 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.278 0.158 -0.491 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.635 0.300 0.084 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.343 -0.780 -0.686 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.463 -1.523 -1.520 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.693 -2.479 -2.243 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.185 -0.872 -1.371 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.058 -0.986 -1.887 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.751 -1.013 -0.572 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.631 -0.050 -0.046 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -5.181 1.168 0.297 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -7.002 -0.303 0.081 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -8.054 0.899 0.730 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.534 -1.522 -0.323 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.688 -2.486 -0.861 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.316 -2.232 -0.984 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.679 0.048 1.585 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.167 1.041 2.452 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.221 0.826 3.832 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.787 -0.387 4.361 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.851 -0.650 6.060 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.303 -1.387 3.523 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.249 -1.172 2.143 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.446 -0.364 -1.759 0.00 0.00 -0.020 A ATOM 26 C LIG 1 3.108 -0.620 -1.443 0.00 0.00 +0.022 A ATOM 27 C LIG 1 2.124 0.337 -1.714 0.00 0.00 +0.079 A ATOM 28 C LIG 1 2.529 1.517 -2.340 0.00 0.00 +0.225 A ATOM 29 N LIG 1 3.818 1.806 -2.639 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 4.741 0.868 -2.332 0.00 0.00 +0.118 A BRANCH 28 31 ATOM 31 O LIG 1 1.555 2.454 -2.639 0.00 0.00 -0.479 OA ATOM 32 C LIG 1 2.045 3.546 -3.412 0.00 0.00 +0.279 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 5.529 -1.363 -1.463 0.00 0.00 +0.132 C BRANCH 33 37 ATOM 34 C LIG 1 7.846 -2.076 1.450 0.00 0.00 +0.128 C ATOM 35 N LIG 1 7.003 -2.176 0.285 0.00 0.00 -0.318 N ATOM 36 H LIG 1 7.114 -2.983 -0.317 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 6.282 -1.087 -0.170 0.00 0.00 +0.217 C ATOM 38 O LIG 1 6.275 -0.004 0.406 0.00 0.00 -0.275 OA ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.382 1.886 0.355 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.676 1.469 1.795 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -0.562 3.085 0.284 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7