REMARK Name = BDB001443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.583 -0.127 -0.626 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -1.603 0.354 0.361 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -0.212 -0.146 -0.103 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.351 -1.125 0.394 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.393 0.591 -1.138 0.00 0.00 -0.269 N ATOM 6 C LIG 1 -0.277 1.614 -1.888 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.655 1.574 -2.191 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -2.265 2.608 -2.925 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.516 3.696 -3.355 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -0.155 3.753 -3.079 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -2.422 5.223 -4.429 0.00 0.00 -0.044 I ATOM 12 C LIG 1 0.457 2.718 -2.361 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -2.518 0.399 -1.921 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -3.124 -0.051 -2.889 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.934 0.144 1.840 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.626 -1.029 2.550 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.956 -1.161 3.903 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.601 -0.123 4.566 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.011 -0.290 6.228 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.924 1.047 3.887 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.596 1.177 2.535 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.588 -2.585 -1.078 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -3.314 -1.401 -0.413 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 -4.817 -1.302 -0.734 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -5.749 -0.749 0.176 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -7.090 -0.593 -0.219 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -7.538 -1.065 -1.449 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 -9.194 -0.889 -1.885 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -6.652 -1.667 -2.326 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -5.306 -1.775 -1.973 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 N LIG 1 -5.369 -0.158 1.391 0.00 0.00 -0.358 N ATOM 32 H LIG 1 -4.550 -0.563 1.829 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 -6.128 -0.059 2.059 0.00 0.00 +0.142 HD ENDBRANCH 25 31 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 1.790 0.266 -1.452 0.00 0.00 +0.115 C BRANCH 34 35 ATOM 35 C LIG 1 2.773 0.843 -0.427 0.00 0.00 +0.035 C BRANCH 35 36 ATOM 36 C LIG 1 4.213 0.446 -0.776 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 N LIG 1 5.204 1.131 0.068 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 6.576 0.939 -0.461 0.00 0.00 +0.100 C ATOM 39 C LIG 1 7.161 -0.479 -0.253 0.00 0.00 +0.099 C ATOM 40 N LIG 1 7.127 -0.895 1.160 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 7.608 -2.265 1.317 0.00 0.00 +0.105 C ATOM 42 C LIG 1 5.766 -0.746 1.707 0.00 0.00 +0.099 C ATOM 43 C LIG 1 5.196 0.675 1.477 0.00 0.00 +0.100 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 8