REMARK Name = BDB060037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.306 -0.968 0.327 0.00 0.00 +0.235 C ATOM 2 N LIG 1 -0.015 -1.445 0.418 0.00 0.00 -0.287 N ATOM 3 C LIG 1 0.733 -1.349 1.679 0.00 0.00 +0.163 C ATOM 4 C LIG 1 2.011 -2.166 1.428 0.00 0.00 +0.055 C ATOM 5 C LIG 1 1.652 -3.116 0.277 0.00 0.00 +0.072 C ATOM 6 C LIG 1 0.951 -4.378 0.798 0.00 0.00 +0.028 C ATOM 7 C LIG 1 0.696 -2.260 -0.559 0.00 0.00 +0.130 C ATOM 8 O LIG 1 -1.860 -0.449 1.298 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 1.147 0.082 2.079 0.00 0.00 +0.234 C ATOM 10 N LIG 1 1.130 1.007 1.062 0.00 0.00 -0.310 N ATOM 11 H LIG 1 0.812 0.731 0.137 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.589 0.326 3.201 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.744 2.306 1.185 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 3.126 2.278 0.588 0.00 0.00 -0.030 A ATOM 15 C LIG 1 4.238 1.980 1.389 0.00 0.00 +0.013 A ATOM 16 C LIG 1 5.532 1.912 0.845 0.00 0.00 -0.013 A ATOM 17 C LIG 1 5.724 2.130 -0.535 0.00 0.00 +0.022 A ATOM 18 C LIG 1 7.044 2.038 -1.026 0.00 0.00 +0.124 A ATOM 19 N LIG 1 8.114 1.780 -0.251 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 7.890 1.585 1.064 0.00 0.00 +0.113 A ATOM 21 C LIG 1 4.596 2.425 -1.334 0.00 0.00 +0.012 A ATOM 22 C LIG 1 6.639 1.633 1.651 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.315 2.491 -0.781 0.00 0.00 +0.006 A BRANCH 18 24 ATOM 24 N LIG 1 7.340 2.215 -2.383 0.00 0.00 -0.343 N ATOM 25 H LIG 1 8.342 2.060 -2.470 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 6.817 1.554 -2.946 0.00 0.00 +0.144 HD ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 5 27 ATOM 27 C LIG 1 2.834 -3.493 -0.511 0.00 0.00 +0.071 C ATOM 28 N LIG 1 3.754 -3.795 -1.149 0.00 0.00 -0.196 NA ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.013 -1.044 -1.035 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 C LIG 1 -2.928 -2.294 -1.122 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -3.321 -2.556 -2.583 0.00 0.00 +0.009 C BRANCH 30 33 ATOM 32 C LIG 1 -4.927 -3.536 -0.104 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -4.175 -2.215 -0.212 0.00 0.00 +0.002 C ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -2.760 0.199 -1.353 0.00 0.00 -0.182 NA ATOM 35 H LIG 1 -3.662 0.292 -0.882 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 S LIG 1 -1.895 1.648 -1.375 0.00 0.00 +0.034 S ATOM 37 O LIG 1 -2.430 2.423 -2.474 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 -0.483 1.312 -1.341 0.00 0.00 -0.158 OA BRANCH 36 39 ATOM 39 C LIG 1 -2.320 2.487 0.171 0.00 0.00 +0.220 C BRANCH 39 40 ATOM 40 C LIG 1 -3.810 2.465 0.415 0.00 0.00 -0.025 A ATOM 41 C LIG 1 -4.341 1.695 1.462 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -5.719 1.658 1.690 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -6.576 2.399 0.881 0.00 0.00 +0.041 A ATOM 44 CL LIG 1 -8.272 2.349 1.159 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -6.065 3.180 -0.152 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -4.687 3.218 -0.380 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 12