REMARK Name = BDB033225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.869 -1.032 -2.035 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.555 -0.597 -2.423 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.568 0.318 -1.173 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.035 -0.300 0.101 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.431 0.277 0.340 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.381 1.726 0.610 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.318 2.418 -0.141 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.034 1.727 -1.456 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.107 0.155 -1.262 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.130 -1.785 -2.589 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.784 -1.653 -2.916 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.296 -2.154 -4.073 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.171 -2.744 -4.903 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.486 -2.885 -4.697 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.942 -2.392 -3.529 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.641 -1.290 -1.418 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.477 -2.125 -0.126 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.146 -2.233 -0.549 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.330 -3.244 -0.028 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.869 -4.168 0.869 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.209 -4.074 1.242 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.718 -4.976 2.092 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.025 -3.064 0.748 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.318 0.212 -0.196 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.351 -1.093 -0.704 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -8.059 -1.450 -1.643 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.769 2.272 -0.055 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.074 1.240 -0.944 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.167 1.924 -1.970 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.442 0.633 0.919 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.074 0.503 2.305 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -6.278 1.122 3.216 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.136 -0.800 2.675 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.696 2.379 0.417 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.846 1.833 1.307 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.293 0.572 0.781 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.428 0.059 1.478 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.671 0.929 1.220 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.274 2.309 0.681 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.018 2.834 1.373 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.466 1.127 2.461 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 6.942 1.494 3.257 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.456 -0.142 2.961 0.00 0.00 +0.062 S ATOM 44 O LIG 1 7.700 -1.368 2.859 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 9.084 0.277 4.192 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 9.735 -0.301 1.843 0.00 0.00 +0.142 A ATOM 47 C LIG 1 10.040 -1.359 1.014 0.00 0.00 +0.136 A ATOM 48 N LIG 1 11.140 -0.965 0.312 0.00 0.00 -0.273 N ATOM 49 C LIG 1 11.854 -1.727 -0.684 0.00 0.00 +0.172 C ATOM 50 N LIG 1 11.552 0.283 0.615 0.00 0.00 -0.178 NA ATOM 51 C LIG 1 10.698 0.678 1.566 0.00 0.00 +0.162 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12