REMARK Name = BDB062081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.938 0.800 0.926 0.00 0.00 -0.269 N ATOM 2 H LIG 1 2.509 0.456 1.766 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 2.129 1.484 0.049 0.00 0.00 +0.307 C ATOM 4 N LIG 1 0.770 1.483 0.369 0.00 0.00 -0.282 N ATOM 5 C LIG 1 0.145 0.836 1.538 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.281 1.323 1.833 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -2.158 1.318 0.662 0.00 0.00 -0.294 N ATOM 8 C LIG 1 -3.528 1.181 0.871 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -4.032 0.998 1.976 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.506 1.428 -0.649 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -0.152 2.139 -0.567 0.00 0.00 +0.128 C ATOM 12 O LIG 1 2.536 2.066 -0.956 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.442 1.228 -0.277 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -4.681 2.430 -0.935 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -4.046 3.554 -0.569 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.573 2.482 -2.000 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -6.254 1.327 -2.388 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.066 0.116 -1.699 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -5.140 0.073 -0.643 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -6.825 -1.120 -2.130 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -7.361 -1.957 -0.975 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -8.519 -1.475 -0.177 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.938 -2.275 0.885 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -10.012 -1.885 1.695 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -10.671 -0.687 1.436 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.263 0.114 0.370 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -8.238 -3.540 1.151 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -8.568 -4.276 2.075 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -7.203 -3.845 0.302 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -6.700 -4.711 0.476 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -9.190 -0.276 -0.437 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -6.757 -3.081 -0.732 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 7.109 0.146 0.843 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.338 -0.196 1.955 0.00 0.00 +0.015 A ATOM 35 C LIG 1 4.957 0.021 1.948 0.00 0.00 +0.024 A ATOM 36 C LIG 1 4.333 0.604 0.842 0.00 0.00 +0.035 A ATOM 37 C LIG 1 5.112 0.953 -0.263 0.00 0.00 +0.024 A ATOM 38 C LIG 1 6.493 0.727 -0.266 0.00 0.00 +0.015 A BRANCH 33 40 ATOM 39 O LIG 1 9.139 0.040 1.969 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 8.577 -0.089 0.893 0.00 0.00 +0.248 C ATOM 41 N LIG 1 9.150 -0.471 -0.307 0.00 0.00 -0.282 N ATOM 42 H LIG 1 8.521 -0.659 -1.074 0.00 0.00 +0.155 HD BRANCH 41 43 ATOM 43 C LIG 1 10.511 -0.728 -0.562 0.00 0.00 +0.034 A ATOM 44 C LIG 1 11.528 -0.533 0.373 0.00 0.00 +0.026 A ATOM 45 C LIG 1 12.854 -0.830 0.044 0.00 0.00 +0.040 A ATOM 46 C LIG 1 13.160 -1.312 -1.220 0.00 0.00 +0.124 A ATOM 47 F LIG 1 14.427 -1.610 -1.531 0.00 0.00 -0.205 F ATOM 48 C LIG 1 12.167 -1.499 -2.168 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.843 -1.204 -1.839 0.00 0.00 +0.026 A ENDBRANCH 41 43 ENDBRANCH 33 40 ENDBRANCH 1 36 TORSDOF 6