REMARK Name = BDB064568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.856 -0.678 -1.761 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.260 -0.629 -0.943 0.00 0.00 -0.282 N ATOM 3 H LIG 1 0.086 -0.889 0.024 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.914 -0.315 -2.931 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.551 -0.204 -1.300 0.00 0.00 +0.070 A ATOM 6 C LIG 1 1.942 0.250 -2.543 0.00 0.00 +0.138 A ATOM 7 N LIG 1 3.208 0.625 -2.843 0.00 0.00 -0.234 NA ATOM 8 C LIG 1 4.126 0.520 -1.862 0.00 0.00 +0.160 A ATOM 9 N LIG 1 3.851 0.092 -0.614 0.00 0.00 -0.234 NA ATOM 10 C LIG 1 2.569 -0.252 -0.367 0.00 0.00 +0.138 A BRANCH 8 11 ATOM 11 C LIG 1 5.519 0.881 -2.182 0.00 0.00 +0.019 A ATOM 12 C LIG 1 6.597 0.416 -1.409 0.00 0.00 +0.012 A ATOM 13 C LIG 1 7.925 0.734 -1.728 0.00 0.00 +0.006 A ATOM 14 C LIG 1 8.225 1.556 -2.819 0.00 0.00 -0.030 A ATOM 15 C LIG 1 7.156 2.028 -3.595 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.831 1.693 -3.286 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 9.631 1.931 -3.236 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 10.681 1.523 -2.315 0.00 0.00 -0.339 N ATOM 19 H LIG 1 10.864 0.516 -2.316 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 10.944 2.138 -1.101 0.00 0.00 +0.040 A ATOM 21 C LIG 1 11.816 1.558 -0.185 0.00 0.00 +0.070 A ATOM 22 C LIG 1 12.495 0.260 -0.218 0.00 0.00 +0.256 C ATOM 23 N LIG 1 13.286 0.195 0.897 0.00 0.00 -0.222 N ATOM 24 C LIG 1 13.094 1.280 1.707 0.00 0.00 +0.255 C ATOM 25 O LIG 1 13.579 1.511 2.797 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 12.315 -0.592 -1.068 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 12.171 2.169 1.007 0.00 0.00 +0.051 A ATOM 28 C LIG 1 11.686 3.407 1.372 0.00 0.00 +0.014 A ATOM 29 C LIG 1 10.824 4.033 0.474 0.00 0.00 +0.003 A ATOM 30 C LIG 1 10.471 3.412 -0.747 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 14.049 -0.974 1.306 0.00 0.00 +0.171 C ATOM 32 C LIG 1 13.091 -2.074 1.774 0.00 0.00 +0.240 C ATOM 33 O LIG 1 11.946 -1.863 2.170 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 13.614 -3.347 1.797 0.00 0.00 -0.255 N ATOM 35 H LIG 1 12.989 -4.074 2.118 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 14.816 -3.772 1.287 0.00 0.00 +0.219 C ATOM 37 O LIG 1 15.124 -4.961 1.297 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 15.754 -2.701 0.777 0.00 0.00 +0.098 C ATOM 39 C LIG 1 14.989 -1.508 0.227 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 40 ATOM 40 C LIG 1 -2.055 -1.339 -1.066 0.00 0.00 +0.180 C BRANCH 40 44 ATOM 41 C LIG 1 -5.070 -0.523 0.274 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -4.466 -1.866 0.727 0.00 0.00 +0.040 C ATOM 43 C LIG 1 -2.999 -1.739 1.149 0.00 0.00 +0.087 C ATOM 44 N LIG 1 -2.217 -0.819 0.314 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 -2.786 0.546 0.318 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -4.242 0.646 0.812 0.00 0.00 +0.040 C BRANCH 41 52 ATOM 47 C LIG 1 -9.541 -2.269 -1.771 0.00 0.00 -0.011 A ATOM 48 C LIG 1 -9.734 -1.625 -0.541 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -8.626 -1.070 0.114 0.00 0.00 +0.090 A ATOM 50 N LIG 1 -8.573 -0.405 1.299 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -7.316 -0.035 1.480 0.00 0.00 +0.132 A ATOM 52 N LIG 1 -6.521 -0.520 0.452 0.00 0.00 -0.323 N ATOM 53 C LIG 1 -7.364 -1.162 -0.452 0.00 0.00 +0.069 A ATOM 54 C LIG 1 -7.145 -1.813 -1.675 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -8.258 -2.366 -2.322 0.00 0.00 +0.011 A BRANCH 47 58 ATOM 56 C LIG 1 -10.215 -5.414 -2.469 0.00 0.00 +0.070 C ATOM 57 C LIG 1 -10.977 -4.187 -2.796 0.00 0.00 +0.088 A ATOM 58 C LIG 1 -10.669 -2.841 -2.470 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -11.711 -2.116 -3.007 0.00 0.00 +0.142 A ATOM 60 C LIG 1 -12.048 -0.680 -3.080 0.00 0.00 +0.090 C ATOM 61 O LIG 1 -12.579 -2.971 -3.614 0.00 0.00 -0.359 OA ATOM 62 N LIG 1 -12.123 -4.271 -3.483 0.00 0.00 -0.083 NA ENDBRANCH 47 58 BRANCH 51 63 ATOM 63 C LIG 1 -6.880 0.820 2.655 0.00 0.00 +0.147 C ATOM 64 N LIG 1 -8.014 1.651 3.133 0.00 0.00 -0.261 N ATOM 65 C LIG 1 -8.942 1.109 4.039 0.00 0.00 +0.220 C ATOM 66 O LIG 1 -10.082 1.545 4.225 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 -8.457 0.002 4.960 0.00 0.00 +0.096 C ATOM 68 C LIG 1 -7.359 -0.887 4.423 0.00 0.00 +0.011 C ATOM 69 C LIG 1 -6.284 -0.038 3.776 0.00 0.00 +0.031 C BRANCH 64 70 ATOM 70 C LIG 1 -8.302 2.900 2.452 0.00 0.00 +0.040 A ATOM 71 C LIG 1 -7.770 3.200 1.186 0.00 0.00 +0.064 A ATOM 72 C LIG 1 -8.059 4.412 0.554 0.00 0.00 +0.160 A ATOM 73 F LIG 1 -7.537 4.655 -0.657 0.00 0.00 -0.202 F ATOM 74 C LIG 1 -8.871 5.356 1.164 0.00 0.00 +0.159 A ATOM 75 F LIG 1 -9.135 6.521 0.559 0.00 0.00 -0.202 F ATOM 76 C LIG 1 -9.399 5.100 2.418 0.00 0.00 +0.043 A ATOM 77 C LIG 1 -9.109 3.885 3.056 0.00 0.00 +0.026 A ENDBRANCH 64 70 ENDBRANCH 51 63 ENDBRANCH 41 52 ENDBRANCH 40 44 ENDBRANCH 1 40 TORSDOF 12