REMARK Name = BDB018122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.152 -3.063 0.933 0.00 0.00 +0.216 C ATOM 2 N LIG 1 0.819 -1.881 0.616 0.00 0.00 -0.301 N ATOM 3 C LIG 1 0.451 -0.571 1.156 0.00 0.00 +0.108 C ATOM 4 C LIG 1 0.782 0.558 0.181 0.00 0.00 +0.030 C ATOM 5 C LIG 1 2.218 0.497 -0.363 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.534 -0.914 -0.872 0.00 0.00 +0.030 C ATOM 7 C LIG 1 2.197 -1.993 0.154 0.00 0.00 +0.108 C ATOM 8 O LIG 1 0.648 -4.175 0.743 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.241 0.966 0.676 0.00 0.00 +0.166 C ATOM 10 O LIG 1 2.951 1.060 1.868 0.00 0.00 -0.292 OA BRANCH 9 11 ATOM 11 C LIG 1 4.635 1.320 0.253 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.599 1.512 1.255 0.00 0.00 +0.026 A ATOM 13 C LIG 1 6.917 1.847 0.921 0.00 0.00 +0.059 A ATOM 14 C LIG 1 7.275 1.993 -0.424 0.00 0.00 +0.015 A ATOM 15 C LIG 1 6.320 1.809 -1.424 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.005 1.475 -1.089 0.00 0.00 +0.011 A BRANCH 13 17 ATOM 17 C LIG 1 7.897 2.034 2.018 0.00 0.00 +0.337 C ATOM 18 O LIG 1 7.669 1.915 3.207 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 9.122 2.363 1.572 0.00 0.00 -0.477 OA ATOM 20 H LIG 1 9.652 2.453 2.393 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 21 ATOM 21 C LIG 1 -1.261 -2.966 1.486 0.00 0.00 +0.099 C BRANCH 21 22 ATOM 22 C LIG 1 -2.270 -2.509 0.418 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -2.571 -3.649 -0.563 0.00 0.00 +0.008 C BRANCH 22 24 ATOM 24 C LIG 1 -3.559 -2.007 1.092 0.00 0.00 +0.078 C BRANCH 24 32 ATOM 25 C LIG 1 -3.090 2.867 -0.266 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -4.270 2.317 -1.017 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -4.662 0.977 -0.847 0.00 0.00 +0.081 A ATOM 28 C LIG 1 -5.766 0.503 -1.566 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -6.154 -0.906 -1.374 0.00 0.00 +0.259 A ATOM 30 N LIG 1 -5.382 -1.619 -0.494 0.00 0.00 -0.310 N ATOM 31 H LIG 1 -5.645 -2.585 -0.366 0.00 0.00 +0.170 HD ATOM 32 C LIG 1 -4.319 -1.079 0.173 0.00 0.00 +0.111 A ATOM 33 O LIG 1 -7.102 -1.411 -1.961 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -6.481 1.326 -2.440 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -6.090 2.652 -2.602 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -3.939 0.149 0.033 0.00 0.00 -0.233 NA ATOM 37 C LIG 1 -4.991 3.144 -1.895 0.00 0.00 +0.005 A ENDBRANCH 24 32 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8