REMARK Name = BDB043892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.231 -1.262 1.226 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.370 0.071 1.181 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.394 0.564 2.067 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.469 0.794 0.017 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -0.115 0.366 -1.077 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.111 2.154 0.183 0.00 0.00 +0.130 C BRANCH 6 7 ATOM 7 C LIG 1 -2.602 2.051 0.152 0.00 0.00 +0.158 C ATOM 8 C LIG 1 -3.324 1.716 -1.132 0.00 0.00 +0.168 C ATOM 9 O LIG 1 -3.262 3.063 -0.625 0.00 0.00 -0.366 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.689 1.063 -1.126 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 N LIG 1 -5.551 1.708 -0.146 0.00 0.00 -0.275 N ATOM 12 H LIG 1 -5.392 2.682 0.074 0.00 0.00 +0.152 HD ATOM 13 C LIG 1 -6.725 1.165 0.269 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.129 0.059 -0.050 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.367 2.062 1.049 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.711 1.798 1.529 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.762 0.554 2.422 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.066 3.030 2.378 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.694 1.710 0.358 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.327 1.104 -2.534 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -4.740 0.078 -3.478 0.00 0.00 -0.046 A ATOM 22 C LIG 1 -3.891 0.464 -4.523 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.334 -0.495 -5.369 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.623 -1.845 -5.183 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.474 -2.238 -4.153 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.034 -1.283 -3.306 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -0.556 -2.140 2.227 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 -2.044 -2.359 1.852 0.00 0.00 -0.009 C ATOM 29 C LIG 1 -2.209 -3.231 0.588 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -2.895 -4.573 0.846 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.325 -5.249 2.086 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.494 -4.396 3.342 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -2.824 -2.935 3.046 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 1 34 ATOM 34 C LIG 1 1.724 -1.174 1.639 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.814 -0.493 2.904 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.748 -0.596 3.189 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.585 -0.445 0.602 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.892 -0.105 -0.041 0.00 0.00 -0.304 N ATOM 39 H LIG 1 4.519 0.415 -0.831 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.054 -0.587 0.932 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.458 -1.062 1.991 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 6.339 -0.087 0.127 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 6.953 1.026 -0.745 0.00 0.00 +0.234 C ATOM 44 N LIG 1 8.255 1.340 -0.420 0.00 0.00 -0.310 N ATOM 45 H LIG 1 8.624 1.008 0.460 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 6.329 1.561 -1.661 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 8.958 2.426 -1.064 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 8.673 3.751 -0.405 0.00 0.00 -0.030 A ATOM 49 C LIG 1 8.057 4.783 -1.131 0.00 0.00 +0.005 A ATOM 50 C LIG 1 7.789 6.014 -0.529 0.00 0.00 +0.000 A ATOM 51 C LIG 1 8.125 6.223 0.809 0.00 0.00 +0.000 A ATOM 52 C LIG 1 8.744 5.210 1.540 0.00 0.00 +0.000 A ATOM 53 C LIG 1 9.020 3.981 0.936 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.989 -1.458 -0.134 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 5.744 -2.053 -2.306 0.00 0.00 +0.007 C ATOM 56 C LIG 1 7.097 -1.917 -1.606 0.00 0.00 -0.015 C ATOM 57 C LIG 1 7.833 -3.261 -1.666 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 21