REMARK Name = BDB052076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.199 1.117 -1.832 0.00 0.00 +0.235 A ATOM 2 O LIG 1 -1.317 0.332 -1.857 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -2.068 0.759 -0.791 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -1.350 1.764 -0.166 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -0.185 2.010 -0.861 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.355 0.101 -0.636 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -4.506 0.831 -0.313 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -5.746 0.193 -0.163 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -5.853 -1.186 -0.341 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -4.708 -1.916 -0.671 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.472 -1.281 -0.821 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -6.989 -1.935 -0.230 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.196 -1.264 0.089 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -9.196 -2.172 0.141 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -8.113 -0.661 1.294 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -8.509 -0.348 -0.852 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.698 2.498 1.025 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -2.354 1.950 2.110 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -2.681 2.641 3.225 0.00 0.00 -0.243 NA ATOM 20 C LIG 1 -2.307 3.930 3.243 0.00 0.00 +0.221 A ATOM 21 N LIG 1 -1.650 4.571 2.266 0.00 0.00 -0.243 NA ATOM 22 C LIG 1 -1.351 3.827 1.176 0.00 0.00 +0.124 A ENDBRANCH 4 17 BRANCH 1 23 ATOM 23 C LIG 1 0.818 0.873 -2.892 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 O LIG 1 1.363 -0.442 -2.738 0.00 0.00 -0.483 OA BRANCH 24 30 ATOM 25 C LIG 1 4.573 1.026 0.778 0.00 0.00 +0.047 C ATOM 26 C LIG 1 4.063 0.012 -0.211 0.00 0.00 -0.005 A ATOM 27 C LIG 1 4.686 -1.242 -0.334 0.00 0.00 +0.124 A ATOM 28 C LIG 1 4.180 -2.171 -1.245 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.066 -1.853 -2.027 0.00 0.00 +0.049 A ATOM 30 C LIG 1 2.445 -0.609 -1.919 0.00 0.00 +0.122 A ATOM 31 C LIG 1 2.942 0.318 -1.004 0.00 0.00 +0.052 A BRANCH 27 32 ATOM 32 O LIG 1 5.769 -1.448 0.478 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 6.397 -2.721 0.429 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 7.556 -2.793 1.405 0.00 0.00 +0.343 C ATOM 35 O LIG 1 8.602 -3.398 1.223 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 7.331 -2.172 2.580 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 8.154 -2.310 3.092 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11