REMARK Name = BDB053530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.911 -0.322 -1.666 0.00 0.00 +0.151 A ATOM 2 C LIG 1 4.049 -0.939 -0.719 0.00 0.00 +0.012 A ATOM 3 C LIG 1 4.295 -1.594 0.598 0.00 0.00 +0.044 C ATOM 4 C LIG 1 3.169 -2.604 0.944 0.00 0.00 +0.043 C ATOM 5 C LIG 1 1.790 -2.170 0.512 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.592 -1.353 -0.590 0.00 0.00 +0.097 A ATOM 7 N LIG 1 0.394 -0.975 -1.059 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 -0.678 -1.443 -0.399 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -0.592 -2.252 0.671 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 0.633 -2.610 1.100 0.00 0.00 +0.120 A ATOM 11 C LIG 1 2.776 -0.834 -1.247 0.00 0.00 +0.091 A ATOM 12 N LIG 1 2.920 -0.206 -2.448 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.893 0.112 -3.413 0.00 0.00 +0.173 C ATOM 14 N LIG 1 4.201 0.122 -2.721 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 6.760 0.299 -0.303 0.00 0.00 -0.280 N ATOM 16 H LIG 1 6.036 0.844 0.142 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 6.371 -0.125 -1.572 0.00 0.00 +0.269 C ATOM 18 O LIG 1 7.122 -0.272 -2.531 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 8.346 1.950 0.522 0.00 0.00 -0.026 A ATOM 20 C LIG 1 8.094 0.655 0.005 0.00 0.00 +0.040 A ATOM 21 C LIG 1 9.155 -0.270 -0.132 0.00 0.00 -0.026 A ATOM 22 C LIG 1 10.465 0.148 0.169 0.00 0.00 +0.005 A ATOM 23 C LIG 1 10.723 1.436 0.625 0.00 0.00 +0.001 A ATOM 24 C LIG 1 9.671 2.325 0.810 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 6.891 3.694 -0.578 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.269 2.997 0.722 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 8.964 -1.740 -0.443 0.00 0.00 +0.033 C ATOM 28 C LIG 1 8.720 -2.546 0.826 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 -1.902 -1.008 -0.891 0.00 0.00 -0.281 N ATOM 30 H LIG 1 -1.762 -0.395 -1.683 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.243 -1.228 -0.537 0.00 0.00 +0.076 A ATOM 32 C LIG 1 -4.245 -0.466 -1.192 0.00 0.00 +0.152 A ATOM 33 C LIG 1 -5.593 -0.634 -0.865 0.00 0.00 +0.061 A ATOM 34 C LIG 1 -5.947 -1.531 0.145 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -4.981 -2.294 0.796 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -3.635 -2.135 0.457 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 -7.367 -1.711 0.504 0.00 0.00 +0.247 C ATOM 38 N LIG 1 -7.996 -0.702 1.230 0.00 0.00 -0.296 N ATOM 39 C LIG 1 -9.441 -0.804 1.444 0.00 0.00 +0.123 C ATOM 40 C LIG 1 -10.255 0.252 0.667 0.00 0.00 +0.103 C ATOM 41 N LIG 1 -9.696 1.617 0.616 0.00 0.00 -0.304 NA ATOM 42 C LIG 1 -10.633 2.521 -0.053 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -9.293 2.152 1.919 0.00 0.00 +0.085 C ATOM 44 C LIG 1 -8.128 1.420 2.606 0.00 0.00 +0.034 C ATOM 45 C LIG 1 -7.310 0.519 1.680 0.00 0.00 +0.109 C ATOM 46 O LIG 1 -7.908 -2.755 0.148 0.00 0.00 -0.270 OA ENDBRANCH 34 37 BRANCH 32 47 ATOM 47 O LIG 1 -3.782 0.396 -2.159 0.00 0.00 -0.404 OA BRANCH 47 48 ATOM 48 C LIG 1 -4.597 1.520 -2.458 0.00 0.00 +0.575 C ATOM 49 F LIG 1 -3.876 2.381 -3.210 0.00 0.00 -0.133 F ATOM 50 F LIG 1 -4.979 2.164 -1.333 0.00 0.00 -0.133 F ATOM 51 F LIG 1 -5.685 1.154 -3.167 0.00 0.00 -0.133 F ENDBRANCH 47 48 ENDBRANCH 32 47 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 9