REMARK Name = BDB039949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.776 1.222 0.271 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.248 0.150 -0.495 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.671 -0.804 -0.984 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.694 0.344 -0.660 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.600 -0.451 -1.337 0.00 0.00 +0.017 A ATOM 6 C LIG 1 4.944 -0.053 -1.352 0.00 0.00 -0.046 A ATOM 7 C LIG 1 5.322 1.140 -0.693 0.00 0.00 +0.016 A ATOM 8 C LIG 1 4.387 1.938 -0.006 0.00 0.00 +0.060 A ATOM 9 C LIG 1 3.062 1.511 -0.004 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.858 2.131 0.627 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.963 0.738 0.733 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.607 0.563 0.344 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.567 1.446 0.683 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.898 2.569 1.447 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.214 2.794 1.845 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.222 1.897 1.491 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.119 -0.353 0.291 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.714 -1.856 0.360 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.181 -2.072 -0.998 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.204 -0.644 -1.230 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.489 -0.036 0.921 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.903 1.167 0.413 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -8.058 0.119 -0.902 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.688 -0.950 -0.014 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.587 -1.043 0.799 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.704 -2.140 1.525 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.853 -2.789 1.151 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.432 -2.066 0.225 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 4.792 3.206 0.696 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.126 3.465 0.642 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.462 3.192 2.017 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.173 4.301 0.173 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.974 -0.890 -2.071 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 6.641 -1.943 -1.195 0.00 0.00 +0.021 C ATOM 35 C LIG 1 5.824 -2.917 -0.312 0.00 0.00 +0.086 C ATOM 36 N LIG 1 6.951 -2.906 0.656 0.00 0.00 -0.315 NA ATOM 37 H LIG 1 7.645 -3.630 0.468 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 7.341 -1.573 0.133 0.00 0.00 +0.086 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7