REMARK Name = BDB038303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.981 1.852 2.922 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.976 0.740 1.962 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.620 -0.006 1.981 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.567 0.841 1.708 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.329 2.244 2.128 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.666 2.383 3.304 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.201 3.179 2.059 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.159 4.447 2.627 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.451 5.577 2.515 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.001 4.776 3.282 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.946 3.946 3.384 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.044 2.733 2.817 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.154 2.334 2.170 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.381 2.775 1.382 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.766 3.557 0.860 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.955 -0.867 -1.954 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.463 -2.190 -1.418 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.096 -3.205 -1.719 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.309 -2.202 -0.622 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.760 -0.976 -0.108 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.289 0.242 -0.556 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.800 1.467 -0.066 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.767 1.523 0.876 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.260 0.311 1.338 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.741 -0.918 0.854 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.370 0.265 -1.534 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.751 -3.510 -0.212 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.501 -4.464 -1.391 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.603 -4.181 0.865 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.007 -0.947 -2.853 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.514 0.244 -3.438 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.987 1.012 -0.641 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.095 0.378 -1.577 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.012 -0.636 -1.587 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.376 1.101 -2.505 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.426 2.327 -2.604 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.991 0.737 0.303 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 2.275 1.525 -0.060 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.614 1.345 -1.559 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.739 0.338 -1.773 0.00 0.00 +0.010 C ATOM 41 C LIG 1 5.026 0.854 -1.124 0.00 0.00 +0.002 C ATOM 42 C LIG 1 6.175 -0.189 -1.105 0.00 0.00 +0.113 C ATOM 43 N LIG 1 7.060 0.880 -1.495 0.00 0.00 -0.326 N ATOM 44 C LIG 1 5.969 1.622 -2.080 0.00 0.00 +0.113 C ATOM 45 C LIG 1 4.790 1.575 0.221 0.00 0.00 +0.010 C ATOM 46 C LIG 1 3.466 1.135 0.842 0.00 0.00 +0.005 C BRANCH 43 47 ATOM 47 C LIG 1 8.367 0.763 -2.025 0.00 0.00 +0.078 A ATOM 48 C LIG 1 9.351 -0.085 -1.518 0.00 0.00 +0.073 A ATOM 49 C LIG 1 9.395 -1.014 -0.373 0.00 0.00 +0.256 C ATOM 50 N LIG 1 10.644 -1.586 -0.348 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.451 -1.056 -1.306 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.635 -1.248 -1.511 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 8.498 -1.233 0.419 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.632 -0.122 -2.071 0.00 0.00 +0.051 A ATOM 55 C LIG 1 11.028 0.658 -3.141 0.00 0.00 +0.017 A ATOM 56 C LIG 1 10.075 1.516 -3.671 0.00 0.00 +0.041 A ATOM 57 C LIG 1 8.783 1.570 -3.116 0.00 0.00 +0.145 A ATOM 58 F LIG 1 7.926 2.436 -3.687 0.00 0.00 -0.204 F BRANCH 50 59 ATOM 59 C LIG 1 11.100 -2.406 0.765 0.00 0.00 +0.171 C ATOM 60 C LIG 1 11.841 -1.518 1.772 0.00 0.00 +0.240 C ATOM 61 O LIG 1 11.706 -0.295 1.839 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 12.647 -2.180 2.672 0.00 0.00 -0.255 N ATOM 63 H LIG 1 13.136 -1.592 3.336 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 13.042 -3.495 2.633 0.00 0.00 +0.219 C ATOM 65 O LIG 1 13.877 -3.930 3.422 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 12.356 -4.377 1.613 0.00 0.00 +0.098 C ATOM 67 C LIG 1 11.974 -3.591 0.366 0.00 0.00 +0.041 C ENDBRANCH 50 59 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11