REMARK Name = BDB020755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 -0.859 1.090 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.562 -1.680 0.564 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.496 -3.144 0.923 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.523 -1.077 -0.198 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.387 0.319 -0.459 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.347 1.103 0.050 0.00 0.00 +0.055 A ATOM 7 C LIG 1 0.473 2.394 -0.427 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.630 2.425 -1.238 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.170 1.158 -1.235 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.620 0.465 0.872 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.471 3.452 -0.160 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.536 4.104 1.054 0.00 0.00 +0.122 A ATOM 13 N LIG 1 -1.406 5.104 1.322 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.248 5.451 0.326 0.00 0.00 +0.126 A ATOM 15 C LIG 1 -3.193 6.585 0.582 0.00 0.00 +0.088 C ATOM 16 N LIG 1 -2.278 4.877 -0.893 0.00 0.00 -0.240 NA ATOM 17 C LIG 1 -1.382 3.882 -1.103 0.00 0.00 +0.122 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 -2.835 -1.681 1.241 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -3.554 -2.070 1.840 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -1.656 -1.439 1.884 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -1.522 -1.706 3.074 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.181 -1.467 -0.156 0.00 0.00 +0.149 C BRANCH 22 24 ATOM 23 C LIG 1 -5.586 -0.794 0.166 0.00 0.00 +0.132 A ATOM 24 C LIG 1 -4.330 -0.512 -0.233 0.00 0.00 +0.075 A ATOM 25 C LIG 1 -4.077 0.833 -0.833 0.00 0.00 +0.257 A ATOM 26 O LIG 1 -2.992 1.135 -1.324 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -5.130 1.720 -0.818 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -4.922 2.644 -1.188 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -6.387 1.435 -0.331 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.402 2.537 -0.366 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.633 0.205 0.150 0.00 0.00 +0.067 A BRANCH 23 33 ATOM 32 C LIG 1 -6.646 -2.837 -0.171 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -5.917 -2.006 0.742 0.00 0.00 -0.495 OA ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 2.740 -1.804 -0.798 0.00 0.00 +0.101 C ATOM 35 C LIG 1 2.261 -2.541 -2.065 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 3.454 -2.674 0.172 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 4.046 -1.898 1.292 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.300 -1.066 0.917 0.00 0.00 +0.100 C ATOM 39 N LIG 1 6.344 -1.868 0.249 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 5.777 -2.667 -0.854 0.00 0.00 +0.100 C ATOM 41 C LIG 1 4.542 -3.485 -0.414 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 7.476 -1.033 -0.234 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 8.240 -0.159 0.781 0.00 0.00 +0.402 C ATOM 44 F LIG 1 7.468 0.843 1.260 0.00 0.00 -0.169 F ATOM 45 F LIG 1 8.699 -0.875 1.829 0.00 0.00 -0.169 F ATOM 46 F LIG 1 9.311 0.419 0.184 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9