REMARK Name = BDB055952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.008 -0.553 0.255 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.685 -0.911 0.006 0.00 0.00 -0.229 N ATOM 3 C LIG 1 0.135 -0.423 -1.000 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.488 -0.313 -0.670 0.00 0.00 -0.283 N ATOM 5 C LIG 1 2.426 0.005 -1.752 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.110 1.365 -1.525 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.876 1.457 -0.257 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 3.394 0.481 0.745 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.881 0.202 0.649 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.286 -0.208 -2.136 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.487 -2.217 0.604 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -1.641 -2.251 1.662 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -1.150 -1.638 2.998 0.00 0.00 +0.044 C ATOM 14 N LIG 1 -2.654 -1.283 1.119 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -0.490 -3.313 -0.467 0.00 0.00 -0.024 A ATOM 16 C LIG 1 -1.629 -3.612 -1.234 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.592 -4.606 -2.214 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.412 -5.306 -2.445 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.365 -6.531 -3.652 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.733 -5.018 -1.708 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.696 -4.024 -0.727 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 12 22 ATOM 22 C LIG 1 -2.232 -3.627 1.980 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -1.403 -4.700 2.356 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.942 -5.957 2.647 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.317 -6.154 2.575 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.980 -7.700 2.934 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -4.159 -5.105 2.221 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.619 -3.849 1.929 0.00 0.00 +0.007 A ENDBRANCH 12 22 BRANCH 1 30 ATOM 29 C LIG 1 -2.161 1.879 -0.338 0.00 0.00 +0.131 A ATOM 30 C LIG 1 -2.640 0.572 -0.448 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -3.776 0.307 -1.212 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -4.395 1.340 -1.920 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.896 2.658 -1.885 0.00 0.00 -0.038 A ATOM 34 C LIG 1 -2.765 2.901 -1.084 0.00 0.00 +0.050 A BRANCH 33 35 ATOM 35 C LIG 1 -4.581 3.761 -2.712 0.00 0.00 -0.013 C ATOM 36 C LIG 1 -3.927 5.153 -2.562 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -6.055 3.902 -2.275 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -4.529 3.392 -4.210 0.00 0.00 +0.015 C ENDBRANCH 33 35 BRANCH 29 39 ATOM 39 O LIG 1 -1.076 2.126 0.463 0.00 0.00 -0.492 OA BRANCH 39 41 ATOM 40 C LIG 1 -2.055 2.527 2.657 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -1.304 3.115 1.474 0.00 0.00 +0.226 C ENDBRANCH 39 41 ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 7 42 ATOM 42 C LIG 1 5.322 1.366 -0.493 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 C LIG 1 6.150 1.695 0.756 0.00 0.00 +0.038 C BRANCH 43 44 ATOM 44 C LIG 1 7.638 1.683 0.431 0.00 0.00 +0.167 C BRANCH 44 45 ATOM 45 S LIG 1 8.668 2.177 1.803 0.00 0.00 -0.034 S ATOM 46 O LIG 1 8.190 3.453 2.299 0.00 0.00 -0.175 OA ATOM 47 O LIG 1 10.046 2.019 1.379 0.00 0.00 -0.175 OA ATOM 48 C LIG 1 8.361 0.953 3.055 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 7 42 TORSDOF 10