REMARK Name = BDB010607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.587 0.573 -0.809 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.671 1.767 -0.124 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.024 1.890 0.162 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -2.564 2.900 0.862 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.658 3.789 1.269 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.326 3.782 1.034 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.748 0.872 -0.375 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 0.196 2.763 0.312 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.874 0.088 -0.960 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.147 4.939 2.062 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.267 5.862 2.486 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.274 5.873 2.326 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.963 6.781 3.167 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.502 7.777 3.700 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.286 6.415 3.162 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.365 5.191 2.419 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.623 2.838 0.041 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.558 2.532 1.041 0.00 0.00 +0.030 A ATOM 19 C LIG 1 3.925 2.600 0.773 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.055 2.184 2.002 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.383 2.993 -0.482 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.466 3.327 -1.478 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.096 3.254 -1.216 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -2.139 -1.065 -1.649 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -3.258 -1.889 -1.055 0.00 0.00 +0.132 C ATOM 26 C LIG 1 -3.542 -3.131 -1.947 0.00 0.00 +0.187 C ATOM 27 O LIG 1 -3.826 -2.773 -3.310 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -2.714 -2.060 -3.863 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -2.452 -0.770 -3.081 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 -2.947 -2.313 0.378 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.021 -3.315 0.688 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -1.789 -3.628 2.020 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -2.399 -3.015 3.054 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 -3.280 -2.042 2.743 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -3.584 -1.664 1.444 0.00 0.00 +0.025 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 0.611 -0.098 -1.283 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 4.223 -3.341 1.374 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.479 -2.023 1.151 0.00 0.00 -0.014 C ATOM 39 C LIG 1 2.038 -2.135 1.677 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.130 -1.110 1.009 0.00 0.00 +0.005 C ATOM 41 C LIG 1 1.004 -1.369 -0.504 0.00 0.00 +0.009 C ATOM 42 C LIG 1 2.286 -1.993 -1.096 0.00 0.00 +0.005 C ATOM 43 C LIG 1 3.537 -1.586 -0.324 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6