REMARK Name = BDB001455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.315 -0.260 -0.572 0.00 0.00 -0.268 N ATOM 2 C LIG 1 -2.170 -1.591 -0.046 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.930 -2.260 0.091 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -0.869 -3.559 0.630 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -2.028 -4.203 1.046 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -3.258 -3.571 0.912 0.00 0.00 +0.016 A ATOM 7 I LIG 1 -1.926 -6.114 1.848 0.00 0.00 -0.044 I ATOM 8 C LIG 1 0.355 -1.746 -0.454 0.00 0.00 +0.250 C ATOM 9 O LIG 1 1.045 -2.533 -1.095 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 0.695 -0.413 -0.253 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -0.194 0.445 0.531 0.00 0.00 +0.194 C ATOM 12 C LIG 1 -3.325 -2.284 0.364 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.368 0.770 -0.405 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -1.488 1.853 -0.980 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.513 1.566 1.290 0.00 0.00 -0.018 A ATOM 16 C LIG 1 0.484 2.921 0.928 0.00 0.00 +0.007 A ATOM 17 C LIG 1 1.167 3.882 1.683 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.892 3.502 2.809 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.734 4.686 3.727 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.943 2.166 3.187 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.262 1.207 2.432 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 -3.498 0.060 -1.389 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 -4.503 0.940 -0.649 0.00 0.00 +0.140 C BRANCH 23 25 ATOM 24 O LIG 1 -6.013 0.610 -2.536 0.00 0.00 -0.251 OA ATOM 25 C LIG 1 -5.714 1.179 -1.500 0.00 0.00 +0.306 C BRANCH 25 26 ATOM 26 O LIG 1 -6.527 2.114 -0.971 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 -7.269 2.183 -1.609 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 28 ATOM 28 C LIG 1 1.705 0.199 -1.155 0.00 0.00 +0.216 C BRANCH 28 29 ATOM 29 C LIG 1 3.143 -0.142 -0.762 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.777 -1.328 -1.167 0.00 0.00 +0.007 A ATOM 31 C LIG 1 5.087 -1.617 -0.772 0.00 0.00 +0.020 A ATOM 32 C LIG 1 5.784 -0.720 0.031 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 7.394 -1.076 0.518 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 5.182 0.466 0.439 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.873 0.752 0.043 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 1.341 0.014 -2.646 0.00 0.00 +0.330 C ATOM 37 O LIG 1 0.226 -0.220 -3.094 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 2.357 0.245 -3.505 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 1.954 0.103 -4.387 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 10 28 TORSDOF 9