REMARK Name = BDB021467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.461 -2.347 0.834 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.727 -1.214 0.428 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.274 -0.325 0.047 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.001 1.043 -0.347 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.794 1.739 0.741 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.190 1.649 0.502 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.764 0.419 0.346 0.00 0.00 +0.136 A ATOM 8 C LIG 1 4.166 0.545 0.207 0.00 0.00 +0.092 A ATOM 9 C LIG 1 4.992 -0.563 0.035 0.00 0.00 +0.124 A ATOM 10 C LIG 1 4.413 -1.824 -0.003 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.030 -1.965 0.131 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.177 -0.853 0.302 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.682 -0.718 0.230 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.357 -0.054 1.452 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -1.606 -0.328 2.643 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -2.086 0.049 3.399 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.806 -0.565 1.631 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.704 -0.255 0.507 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -5.908 -1.112 0.577 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.965 -0.768 -0.451 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.988 0.494 -1.070 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.995 0.798 -1.996 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.989 -0.135 -2.287 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.981 -1.379 -1.661 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.894 1.488 -0.786 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -7.976 -1.694 -0.746 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.116 1.159 0.496 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 6.350 -0.549 -0.105 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 7.000 0.719 -0.035 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 8.488 0.503 -0.153 0.00 0.00 -0.005 A ATOM 31 C LIG 1 9.247 1.211 -1.088 0.00 0.00 +0.066 A ATOM 32 C LIG 1 10.614 0.990 -1.138 0.00 0.00 +0.214 A ATOM 33 F LIG 1 11.335 1.675 -2.039 0.00 0.00 -0.184 F ATOM 34 N LIG 1 11.274 0.133 -0.334 0.00 0.00 -0.228 NA ATOM 35 C LIG 1 10.525 -0.541 0.563 0.00 0.00 +0.114 A ATOM 36 C LIG 1 9.153 -0.391 0.693 0.00 0.00 +0.027 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8