REMARK Name = BDB058968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.308 -0.352 2.615 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.476 -1.561 2.496 0.00 0.00 +0.127 C ATOM 3 C LIG 1 -0.229 -1.290 1.630 0.00 0.00 +0.127 C ATOM 4 N LIG 1 0.513 -0.093 2.071 0.00 0.00 -0.294 N ATOM 5 C LIG 1 1.855 0.130 1.760 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.370 1.246 1.741 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.312 1.100 2.323 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.559 0.790 3.172 0.00 0.00 +0.127 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.721 -1.011 1.421 0.00 0.00 +0.072 A ATOM 10 C LIG 1 2.946 -2.032 2.340 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.337 -2.033 3.534 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.797 -3.085 2.022 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.447 -3.105 0.785 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.264 -2.062 -0.138 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.384 -1.017 0.188 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 4.968 -2.112 -1.477 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 5.471 -0.763 -1.973 0.00 0.00 +0.074 A ATOM 18 C LIG 1 6.679 -0.149 -1.365 0.00 0.00 +0.011 A ATOM 19 C LIG 1 7.081 1.089 -1.864 0.00 0.00 +0.050 A ATOM 20 C LIG 1 8.208 1.737 -1.344 0.00 0.00 +0.014 A ATOM 21 C LIG 1 8.937 1.140 -0.317 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.541 -0.098 0.187 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.307 1.712 -2.949 0.00 0.00 +0.272 A ATOM 24 O LIG 1 6.629 2.794 -3.427 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 5.214 1.009 -3.393 0.00 0.00 -0.242 N ATOM 26 H LIG 1 4.666 1.427 -4.139 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 7.415 -0.745 -0.334 0.00 0.00 +0.010 A ATOM 28 N LIG 1 4.794 -0.198 -2.930 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 31 ATOM 29 C LIG 1 -4.215 -0.705 -0.343 0.00 0.00 +0.170 A ATOM 30 N LIG 1 -3.441 -1.042 0.685 0.00 0.00 -0.194 NA ATOM 31 C LIG 1 -3.103 -0.057 1.506 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -3.510 1.194 1.323 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -4.283 1.459 0.276 0.00 0.00 +0.223 A ATOM 34 N LIG 1 -4.652 0.525 -0.592 0.00 0.00 -0.194 NA BRANCH 29 38 ATOM 35 C LIG 1 -5.336 -3.747 -3.012 0.00 0.00 +0.213 A ATOM 36 N LIG 1 -4.624 -4.094 -1.939 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -4.284 -3.094 -1.092 0.00 0.00 +0.127 A ATOM 38 C LIG 1 -4.602 -1.762 -1.272 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -5.323 -1.536 -2.430 0.00 0.00 +0.127 A ATOM 40 N LIG 1 -5.692 -2.496 -3.311 0.00 0.00 -0.222 NA BRANCH 35 41 ATOM 41 N LIG 1 -5.687 -4.741 -3.898 0.00 0.00 -0.327 N ATOM 42 H LIG 1 -5.045 -5.516 -3.817 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 -5.829 -4.346 -4.817 0.00 0.00 +0.145 HD ENDBRANCH 35 41 ENDBRANCH 29 38 BRANCH 33 44 ATOM 44 N LIG 1 -4.689 2.760 0.056 0.00 0.00 -0.295 N ATOM 45 C LIG 1 -4.638 3.724 1.162 0.00 0.00 +0.136 C ATOM 46 C LIG 1 -6.017 4.375 1.358 0.00 0.00 +0.179 C ATOM 47 O LIG 1 -6.514 5.051 0.193 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 -6.040 4.491 -1.041 0.00 0.00 +0.179 C ATOM 49 C LIG 1 -5.726 2.990 -0.955 0.00 0.00 +0.136 C ENDBRANCH 33 44 ENDBRANCH 1 31 TORSDOF 7