REMARK Name = BDB033925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.777 1.569 -0.111 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.786 2.362 -0.742 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.181 0.595 -0.300 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.058 -0.541 0.157 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.017 1.274 0.602 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.956 0.578 -0.403 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.890 -0.799 -0.357 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.039 -1.186 0.052 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.629 1.197 -1.224 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.606 -1.635 -1.313 0.00 0.00 +0.110 C ATOM 11 C LIG 1 -3.130 -3.063 -1.206 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -3.928 -4.046 -0.609 0.00 0.00 +0.125 A ATOM 13 C LIG 1 -3.484 -5.368 -0.535 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.229 -5.716 -1.034 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.419 -4.744 -1.615 0.00 0.00 +0.001 A ATOM 16 O LIG 1 -5.177 -3.810 -0.102 0.00 0.00 -0.492 OA ATOM 17 C LIG 1 -5.491 -2.430 0.098 0.00 0.00 +0.231 C ATOM 18 C LIG 1 -1.868 -3.425 -1.702 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -5.122 -1.583 -1.107 0.00 0.00 +0.068 C ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.631 2.571 1.142 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -3.840 2.307 2.045 0.00 0.00 +0.004 C BRANCH 21 22 ATOM 22 C LIG 1 -4.416 3.615 2.599 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 -5.629 3.342 3.502 0.00 0.00 +0.084 C BRANCH 23 25 ATOM 24 C LIG 1 -5.410 5.245 5.016 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -6.280 4.513 4.101 0.00 0.00 -0.308 NA ATOM 26 C LIG 1 -6.868 5.407 3.108 0.00 0.00 +0.104 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 1.395 1.040 -1.142 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 1.239 0.788 -2.651 0.00 0.00 +0.018 C ATOM 29 C LIG 1 1.181 -0.687 -3.070 0.00 0.00 +0.006 C ATOM 30 C LIG 1 0.423 -0.712 -4.400 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.009 0.725 -4.674 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -0.005 1.386 -3.304 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 N LIG 1 2.567 0.363 -0.608 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.474 -0.602 -0.289 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.853 0.815 -0.800 0.00 0.00 +0.231 C ATOM 36 O LIG 1 4.114 1.883 -1.343 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 4.917 -0.136 -0.213 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 N LIG 1 4.506 -1.543 -0.485 0.00 0.00 -0.320 NA ATOM 39 H LIG 1 5.249 -2.151 -0.118 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 4.546 -1.699 -1.495 0.00 0.00 +0.119 HD ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 C LIG 1 6.307 0.218 -0.763 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 C LIG 1 7.391 -0.532 -0.047 0.00 0.00 +0.081 A ATOM 43 S LIG 1 8.521 0.296 0.943 0.00 0.00 -0.072 S ATOM 44 C LIG 1 9.292 -1.197 1.317 0.00 0.00 +0.041 A ATOM 45 C LIG 1 8.625 -2.229 0.655 0.00 0.00 +0.079 A ATOM 46 C LIG 1 9.087 -3.551 0.819 0.00 0.00 +0.030 A ATOM 47 C LIG 1 10.197 -3.804 1.633 0.00 0.00 +0.022 A ATOM 48 C LIG 1 10.842 -2.755 2.280 0.00 0.00 +0.042 A ATOM 49 CL LIG 1 12.206 -3.087 3.278 0.00 0.00 -0.084 Cl ATOM 50 C LIG 1 10.408 -1.435 2.138 0.00 0.00 +0.037 A ATOM 51 N LIG 1 7.543 -1.838 -0.115 0.00 0.00 -0.244 NA ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 27 33 ENDBRANCH 3 27 TORSDOF 15