REMARK Name = BDB019216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.823 1.599 0.430 0.00 0.00 -0.280 NA ATOM 2 C LIG 1 -4.084 0.134 0.555 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -4.742 -0.247 1.860 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -5.949 -0.900 1.598 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -6.769 -1.375 2.599 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.346 -1.175 3.913 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.138 -0.515 4.199 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.325 -1.743 5.212 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -6.172 -0.974 0.231 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -6.980 -1.387 -0.212 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.324 -0.041 3.165 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -5.138 -0.383 -0.487 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -5.085 -0.285 -1.704 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.689 -0.492 0.332 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -2.155 0.345 -0.832 0.00 0.00 +0.135 C ATOM 16 N LIG 1 -0.746 0.649 -0.762 0.00 0.00 -0.262 N ATOM 17 C LIG 1 -0.447 1.937 -0.476 0.00 0.00 +0.049 A ATOM 18 C LIG 1 0.911 1.987 -0.501 0.00 0.00 +0.023 A ATOM 19 C LIG 1 1.355 0.640 -0.840 0.00 0.00 +0.094 A ATOM 20 C LIG 1 2.721 0.344 -0.955 0.00 0.00 +0.043 A ATOM 21 C LIG 1 3.563 1.454 -0.702 0.00 0.00 +0.039 A ATOM 22 C LIG 1 3.067 2.770 -0.383 0.00 0.00 +0.014 A ATOM 23 C LIG 1 1.701 3.101 -0.263 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -1.661 2.736 -0.256 0.00 0.00 +0.076 C ATOM 25 N LIG 1 0.281 -0.164 -1.007 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 -2.816 1.747 -0.642 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -2.639 -2.002 0.169 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.358 -2.799 1.292 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.130 -2.203 2.474 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.314 -4.191 1.207 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.976 -5.146 2.599 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.551 -4.821 -0.012 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.832 -4.051 -1.139 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.876 -2.655 -1.051 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 5.044 1.300 -0.784 0.00 0.00 +0.244 C ATOM 36 N LIG 1 5.553 0.061 -0.454 0.00 0.00 -0.310 N ATOM 37 H LIG 1 4.945 -0.661 -0.093 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 5.746 2.252 -1.106 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 6.981 -0.204 -0.493 0.00 0.00 +0.120 C BRANCH 39 40 ATOM 40 C LIG 1 7.479 -0.502 -1.922 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 N LIG 1 8.909 -0.816 -2.091 0.00 0.00 -0.307 NA ATOM 42 C LIG 1 9.763 0.327 -1.774 0.00 0.00 +0.104 C ATOM 43 C LIG 1 9.322 -2.003 -1.352 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 21 35 BRANCH 1 45 ATOM 44 C LIG 1 -4.712 3.921 0.390 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -5.016 2.433 0.248 0.00 0.00 +0.083 C ENDBRANCH 1 45 TORSDOF 6