REMARK Name = BDB053991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.224 -1.069 -1.241 0.00 0.00 +0.243 C ATOM 2 N LIG 1 5.295 -0.827 -0.237 0.00 0.00 -0.280 N ATOM 3 C LIG 1 5.630 -0.540 1.185 0.00 0.00 +0.189 C ATOM 4 C LIG 1 4.665 0.467 1.818 0.00 0.00 +0.069 C ATOM 5 C LIG 1 3.240 0.026 1.636 0.00 0.00 -0.040 A ATOM 6 C LIG 1 2.877 -0.633 0.453 0.00 0.00 -0.023 A ATOM 7 C LIG 1 1.541 -1.032 0.266 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.582 -0.795 1.251 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.958 -0.133 2.420 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.276 0.282 2.614 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.884 -0.863 -0.644 0.00 0.00 +0.144 C ATOM 12 O LIG 1 5.899 -1.436 -2.366 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 8.123 0.362 -0.901 0.00 0.00 +0.008 C ATOM 14 C LIG 1 7.666 -0.904 -0.915 0.00 0.00 +0.011 C ATOM 15 C LIG 1 8.426 -2.180 -0.745 0.00 0.00 +0.049 C BRANCH 13 18 ATOM 16 C LIG 1 11.262 2.514 -0.367 0.00 0.00 +0.035 C ATOM 17 C LIG 1 9.862 2.062 -0.636 0.00 0.00 -0.030 C ATOM 18 C LIG 1 9.484 0.774 -0.637 0.00 0.00 -0.004 C ENDBRANCH 13 18 ENDBRANCH 1 14 BRANCH 3 19 ATOM 19 C LIG 1 5.700 -1.818 2.041 0.00 0.00 +0.326 C ATOM 20 O LIG 1 5.965 -1.823 3.235 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 5.475 -2.963 1.354 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 5.263 -2.779 0.417 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 3 19 BRANCH 8 23 ATOM 23 O LIG 1 -0.741 -1.130 1.196 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.225 -1.897 0.089 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 -1.627 -1.002 -1.083 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 -2.900 -0.275 -0.833 0.00 0.00 +0.086 A ATOM 27 C LIG 1 -3.131 0.887 -0.137 0.00 0.00 +0.126 A ATOM 28 C LIG 1 -2.293 1.837 0.615 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -4.468 1.144 -0.189 0.00 0.00 -0.441 OA ATOM 30 C LIG 1 -5.018 0.111 -0.930 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -4.091 -0.750 -1.329 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 -6.407 0.000 -1.217 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -7.303 0.907 -0.797 0.00 0.00 -0.022 C BRANCH 33 34 ATOM 34 C LIG 1 -8.776 0.811 -1.082 0.00 0.00 +0.027 C BRANCH 34 35 ATOM 35 C LIG 1 -9.584 0.747 0.219 0.00 0.00 +0.007 C BRANCH 35 36 ATOM 36 C LIG 1 -11.105 0.580 0.042 0.00 0.00 -0.017 C ATOM 37 C LIG 1 -11.472 -0.766 -0.586 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -11.732 1.727 -0.752 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 12