REMARK Name = BDB036376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.340 -1.798 0.254 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.931 -2.674 1.253 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.729 -3.224 2.399 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.842 -4.391 2.854 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.602 -3.997 2.518 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.391 -3.120 1.323 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.339 -2.708 0.401 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.968 -1.821 -0.626 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.375 -1.379 -0.684 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.761 -1.292 0.186 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 2.908 1.930 0.260 0.00 0.00 +0.191 C ATOM 12 O LIG 1 4.216 2.373 0.646 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.178 1.647 0.008 0.00 0.00 +0.242 A ATOM 14 C LIG 1 5.555 0.390 0.435 0.00 0.00 +0.168 A ATOM 15 C LIG 1 6.568 -0.287 -0.246 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.164 0.334 -1.337 0.00 0.00 +0.061 A ATOM 17 C LIG 1 6.721 1.596 -1.704 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 8.410 -0.453 -2.213 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 4.728 -0.351 1.791 0.00 0.00 +0.066 S ATOM 20 O LIG 1 5.173 -1.729 1.859 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 4.867 0.524 2.933 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.104 -0.373 1.296 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 5.735 2.264 -1.058 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 2.379 0.932 1.309 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 2.460 4.184 -0.832 0.00 0.00 +0.007 C ATOM 26 C LIG 1 1.994 3.164 0.201 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -2.050 -1.361 -1.619 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.139 -0.539 -0.897 0.00 0.00 -0.031 A ATOM 29 C LIG 1 -4.484 -0.996 -0.813 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.940 -2.292 -1.424 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.397 -0.182 -0.109 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -6.736 -0.372 0.128 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.183 0.649 0.846 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.143 1.475 1.057 0.00 0.00 -0.243 N ATOM 35 C LIG 1 -6.329 2.678 1.825 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -4.989 1.009 0.478 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -3.678 1.491 0.417 0.00 0.00 +0.157 A ATOM 38 C LIG 1 -2.769 0.682 -0.281 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 -3.398 2.666 1.044 0.00 0.00 -0.404 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.160 3.296 0.754 0.00 0.00 +0.575 C ATOM 41 F LIG 1 -1.987 3.453 -0.575 0.00 0.00 -0.133 F ATOM 42 F LIG 1 -2.151 4.520 1.326 0.00 0.00 -0.133 F ATOM 43 F LIG 1 -1.126 2.588 1.260 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 -1.508 -0.609 -2.851 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -2.561 -0.436 -3.908 0.00 0.00 +0.306 C ATOM 46 O LIG 1 -3.309 -1.296 -4.337 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -2.585 0.810 -4.415 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -3.302 0.783 -5.084 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 8 27 TORSDOF 10