REMARK Name = BDB013561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.570 -1.080 0.579 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.433 -1.394 1.944 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.615 -1.533 2.862 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.149 -1.627 2.459 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.986 -1.542 1.648 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.872 -1.221 0.297 0.00 0.00 -0.043 A ATOM 7 C LIG 1 -0.414 -0.997 -0.222 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.915 -0.884 -0.095 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.905 1.821 0.212 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.673 0.614 0.167 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -6.059 0.110 -1.039 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -5.317 0.008 -2.213 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -5.891 -0.567 -3.363 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -7.194 -1.054 -3.340 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.930 -0.979 -2.163 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.602 0.430 -2.348 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -2.955 -0.667 -3.054 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.526 1.784 -2.857 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -3.014 0.428 -0.780 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -7.363 -0.406 -1.024 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.389 1.566 0.090 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -6.857 3.413 -0.203 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.456 2.987 -0.633 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.068 -1.155 -0.645 0.00 0.00 +0.030 C BRANCH 24 25 ATOM 25 C LIG 1 2.328 -2.518 -1.320 0.00 0.00 +0.128 C BRANCH 25 26 ATOM 26 C LIG 1 3.161 -3.493 -0.517 0.00 0.00 +0.305 C ATOM 27 O LIG 1 3.146 -3.623 0.696 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 3.943 -4.272 -1.297 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 3.875 -4.099 -2.254 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 3.317 -0.476 -0.038 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 4.434 -0.270 -1.065 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 5.551 0.564 -0.559 0.00 0.00 +0.083 A ATOM 33 N LIG 1 5.899 1.727 -1.193 0.00 0.00 -0.135 NA ATOM 34 N LIG 1 6.943 2.249 -0.562 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 7.245 1.436 0.466 0.00 0.00 -0.249 N ATOM 36 C LIG 1 6.406 0.360 0.504 0.00 0.00 +0.133 A BRANCH 35 37 ATOM 37 C LIG 1 8.345 1.766 1.355 0.00 0.00 +0.103 C ATOM 38 C LIG 1 7.858 2.027 2.781 0.00 0.00 +0.032 C ATOM 39 C LIG 1 9.434 0.693 1.328 0.00 0.00 +0.032 C ENDBRANCH 35 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 6 24 TORSDOF 11