REMARK Name = BDB064355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.219 2.038 -0.810 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -0.881 1.780 -0.090 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.132 1.280 -1.955 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.828 1.329 -2.713 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.242 0.326 -2.209 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.555 0.600 -1.800 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -3.603 -0.300 -2.074 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.284 -1.480 -2.766 0.00 0.00 +0.131 A ATOM 9 F LIG 1 -4.244 -2.366 -3.070 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.983 -1.758 -3.182 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -0.961 -0.851 -2.910 0.00 0.00 +0.016 A BRANCH 7 12 ATOM 12 C LIG 1 -4.983 0.009 -1.663 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.738 -0.900 -0.901 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -7.046 -0.600 -0.508 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -7.634 0.634 -0.871 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -6.885 1.539 -1.630 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -5.580 1.229 -2.022 0.00 0.00 +0.010 A BRANCH 15 18 ATOM 18 N LIG 1 -8.944 0.921 -0.421 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -9.930 1.231 -1.480 0.00 0.00 +0.123 C ATOM 20 C LIG 1 -10.724 2.553 -1.274 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -9.943 3.777 -1.774 0.00 0.00 +0.026 C ATOM 22 N LIG 1 -11.197 2.839 0.104 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -12.618 2.508 0.246 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -10.391 2.166 1.157 0.00 0.00 +0.071 C ATOM 25 C LIG 1 -10.360 3.049 2.409 0.00 0.00 +0.026 C ATOM 26 C LIG 1 -8.937 1.851 0.725 0.00 0.00 +0.123 C ENDBRANCH 15 18 BRANCH 14 27 ATOM 27 N LIG 1 -7.873 -1.476 0.230 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -8.806 -1.088 0.361 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -7.570 -2.723 0.711 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -6.497 -3.309 0.655 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -8.746 -3.405 1.324 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -9.347 -3.019 2.595 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -10.384 -3.735 3.076 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -10.921 -4.895 2.321 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -11.875 -5.537 2.740 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -10.280 -5.184 1.142 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -10.631 -5.990 0.635 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -9.214 -4.470 0.653 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -8.780 -1.854 3.340 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -9.048 -0.687 2.700 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -9.312 -1.730 4.585 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.438 -1.930 3.501 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 14 27 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 43 ATOM 43 C LIG 1 0.825 2.988 -0.449 0.00 0.00 +0.200 C BRANCH 43 46 ATOM 44 N LIG 1 2.067 1.045 0.416 0.00 0.00 -0.302 N ATOM 45 H LIG 1 1.786 0.624 -0.467 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 1.921 2.415 0.461 0.00 0.00 +0.231 C ATOM 47 O LIG 1 2.651 3.145 1.130 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 3.201 0.389 1.074 0.00 0.00 +0.164 C BRANCH 48 51 ATOM 49 C LIG 1 6.633 0.596 -0.709 0.00 0.00 +0.164 C ATOM 50 N LIG 1 5.560 0.720 0.271 0.00 0.00 -0.286 N ATOM 51 C LIG 1 4.299 0.253 -0.010 0.00 0.00 +0.237 C ATOM 52 O LIG 1 4.040 -0.252 -1.108 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 5.983 1.515 1.414 0.00 0.00 +0.140 C ATOM 54 C LIG 1 7.483 1.750 1.204 0.00 0.00 +0.134 C ATOM 55 C LIG 1 7.629 1.684 -0.317 0.00 0.00 +0.065 C BRANCH 49 58 ATOM 56 N LIG 1 7.992 -1.146 -1.764 0.00 0.00 -0.307 N ATOM 57 H LIG 1 8.085 -0.460 -2.502 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 7.311 -0.785 -0.617 0.00 0.00 +0.234 C ATOM 59 O LIG 1 7.317 -1.458 0.413 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 8.930 -2.257 -1.770 0.00 0.00 +0.100 C ATOM 61 C LIG 1 8.888 -2.978 -3.118 0.00 0.00 +0.033 C BRANCH 60 65 ATOM 62 C LIG 1 12.805 -0.666 -0.592 0.00 0.00 -0.010 A ATOM 63 C LIG 1 12.383 -0.570 -1.923 0.00 0.00 +0.009 A ATOM 64 C LIG 1 11.147 -1.093 -2.321 0.00 0.00 +0.006 A ATOM 65 C LIG 1 10.308 -1.732 -1.397 0.00 0.00 -0.027 A ATOM 66 C LIG 1 10.733 -1.817 -0.062 0.00 0.00 +0.006 A ATOM 67 C LIG 1 11.967 -1.294 0.335 0.00 0.00 +0.009 A BRANCH 62 70 ATOM 68 C LIG 1 13.374 1.604 1.638 0.00 0.00 +0.067 C ATOM 69 C LIG 1 14.358 0.865 0.801 0.00 0.00 +0.053 A ATOM 70 C LIG 1 14.082 -0.097 -0.162 0.00 0.00 +0.042 A ATOM 71 S LIG 1 15.553 -0.640 -0.869 0.00 0.00 -0.075 S ATOM 72 C LIG 1 16.422 0.419 0.156 0.00 0.00 +0.156 A ATOM 73 N LIG 1 15.705 1.151 0.978 0.00 0.00 -0.252 NA ENDBRANCH 62 70 ENDBRANCH 60 65 ENDBRANCH 56 60 ENDBRANCH 49 58 BRANCH 54 74 ATOM 74 O LIG 1 7.921 3.012 1.676 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 7.765 3.038 2.636 0.00 0.00 +0.210 HD ENDBRANCH 54 74 ENDBRANCH 48 51 BRANCH 48 76 ATOM 76 C LIG 1 2.795 -0.978 1.712 0.00 0.00 -0.011 C ATOM 77 C LIG 1 2.191 -1.967 0.696 0.00 0.00 +0.013 C ATOM 78 C LIG 1 4.020 -1.641 2.373 0.00 0.00 +0.013 C ATOM 79 C LIG 1 1.744 -0.725 2.815 0.00 0.00 +0.013 C ENDBRANCH 48 76 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 16