REMARK Name = BDB064777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.819 2.268 -1.050 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.716 1.615 -0.097 0.00 0.00 -0.343 N ATOM 3 H LIG 1 1.205 1.339 0.745 0.00 0.00 +0.146 HD BRANCH 2 8 ATOM 4 C LIG 1 5.512 -2.211 -1.746 0.00 0.00 +0.131 A ATOM 5 C LIG 1 4.546 -1.280 -1.308 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.975 -0.430 -2.274 0.00 0.00 +0.076 A ATOM 7 C LIG 1 3.037 0.514 -1.864 0.00 0.00 +0.051 A ATOM 8 C LIG 1 2.603 0.630 -0.537 0.00 0.00 +0.029 A ATOM 9 C LIG 1 3.200 -0.200 0.412 0.00 0.00 +0.024 A ATOM 10 N LIG 1 4.305 -0.494 -3.577 0.00 0.00 -0.255 NA ATOM 11 C LIG 1 5.209 -1.418 -3.962 0.00 0.00 +0.115 A ATOM 12 C LIG 1 4.148 -1.152 0.036 0.00 0.00 +0.015 A ATOM 13 C LIG 1 5.832 -2.295 -3.097 0.00 0.00 +0.066 A BRANCH 4 14 ATOM 14 O LIG 1 6.066 -3.033 -0.796 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 7.431 -3.409 -1.017 0.00 0.00 +0.252 C BRANCH 15 16 ATOM 16 C LIG 1 8.086 -3.733 0.327 0.00 0.00 +0.188 C BRANCH 16 19 ATOM 17 C LIG 1 9.585 -0.629 1.341 0.00 0.00 +0.095 A ATOM 18 N LIG 1 9.399 -1.753 0.723 0.00 0.00 -0.168 NA ATOM 19 N LIG 1 8.323 -2.526 1.116 0.00 0.00 -0.226 N ATOM 20 C LIG 1 7.431 -2.162 2.117 0.00 0.00 +0.267 A ATOM 21 O LIG 1 6.461 -2.820 2.482 0.00 0.00 -0.266 OA ATOM 22 C LIG 1 7.705 -0.873 2.787 0.00 0.00 +0.074 A ATOM 23 C LIG 1 8.740 -0.111 2.429 0.00 0.00 +0.035 A BRANCH 17 28 ATOM 24 C LIG 1 13.661 1.042 -0.969 0.00 0.00 +0.172 C ATOM 25 N LIG 1 12.521 0.919 -0.093 0.00 0.00 -0.274 N ATOM 26 N LIG 1 12.242 1.904 0.775 0.00 0.00 -0.179 NA ATOM 27 C LIG 1 11.145 1.467 1.399 0.00 0.00 +0.144 A ATOM 28 C LIG 1 10.710 0.199 0.944 0.00 0.00 +0.039 A ATOM 29 C LIG 1 11.641 -0.118 -0.031 0.00 0.00 +0.118 A ENDBRANCH 17 28 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 4 14 ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 -0.258 3.071 -0.279 0.00 0.00 +0.103 C BRANCH 30 31 ATOM 31 N LIG 1 -1.004 2.265 0.717 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 -1.772 1.176 0.066 0.00 0.00 +0.103 C ATOM 33 C LIG 1 -3.102 0.835 0.763 0.00 0.00 +0.123 C ATOM 34 N LIG 1 -3.979 2.013 0.799 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -5.357 2.025 0.633 0.00 0.00 +0.249 C ATOM 36 O LIG 1 -6.049 3.026 0.817 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 -3.314 3.288 1.071 0.00 0.00 +0.123 C ATOM 38 C LIG 1 -1.865 3.120 1.563 0.00 0.00 +0.103 C BRANCH 35 39 ATOM 39 C LIG 1 -6.066 0.795 0.253 0.00 0.00 +0.072 A ATOM 40 C LIG 1 -5.837 0.184 -0.977 0.00 0.00 +0.135 A ATOM 41 F LIG 1 -4.914 0.663 -1.823 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -6.559 -0.947 -1.343 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -7.543 -1.450 -0.487 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -7.824 -0.815 0.734 0.00 0.00 -0.041 A ATOM 45 C LIG 1 -7.065 0.306 1.104 0.00 0.00 +0.020 A BRANCH 44 46 ATOM 46 C LIG 1 -8.905 -1.337 1.653 0.00 0.00 +0.093 C BRANCH 46 47 ATOM 47 C LIG 1 -10.234 -1.585 0.949 0.00 0.00 +0.074 A ATOM 48 C LIG 1 -11.110 -0.441 0.585 0.00 0.00 +0.011 A ATOM 49 C LIG 1 -12.302 -0.739 -0.073 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -13.182 0.281 -0.456 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -12.865 1.609 -0.177 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -11.675 1.915 0.482 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -12.632 -2.144 -0.361 0.00 0.00 +0.272 A ATOM 54 O LIG 1 -13.671 -2.454 -0.935 0.00 0.00 -0.266 OA ATOM 55 N LIG 1 -11.713 -3.077 0.051 0.00 0.00 -0.242 N ATOM 56 H LIG 1 -11.926 -4.052 -0.138 0.00 0.00 +0.192 HD ATOM 57 C LIG 1 -10.799 0.894 0.865 0.00 0.00 +0.010 A ATOM 58 N LIG 1 -10.539 -2.822 0.687 0.00 0.00 -0.175 NA ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12