REMARK Name = BDB004248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.313 -0.105 1.000 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.007 0.342 1.705 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.697 0.344 0.311 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.376 -0.986 -0.075 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.879 -0.917 0.194 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.502 0.160 -0.603 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.622 1.270 -1.000 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.614 1.562 0.106 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.731 0.498 -0.303 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.830 0.422 -0.237 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.265 1.657 0.258 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.605 1.879 0.606 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.561 0.864 0.471 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.137 -0.374 -0.024 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.796 -0.586 -0.367 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.020 1.144 0.821 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.873 1.565 -0.407 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.324 1.744 0.061 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.902 0.593 0.678 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.109 -0.068 1.575 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.773 -0.996 2.381 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.068 -1.712 3.339 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.704 -1.514 3.507 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.039 -0.595 2.692 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.726 0.117 1.690 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.736 0.714 -1.670 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.856 1.141 -2.682 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.680 0.396 -3.849 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.383 -0.790 -4.030 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.257 -1.232 -3.041 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.430 -0.488 -1.870 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.758 -2.601 4.109 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.141 -3.006 4.741 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.601 0.517 1.540 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 6.534 -0.764 0.925 0.00 0.00 -0.325 N ATOM 36 C LIG 1 6.012 0.342 1.759 0.00 0.00 +0.120 C ATOM 37 C LIG 1 4.910 1.140 1.028 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.730 0.337 0.614 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 4.098 -1.091 0.454 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.547 -1.308 -0.043 0.00 0.00 +0.120 C BRANCH 35 45 ATOM 41 C LIG 1 10.435 -0.510 -0.812 0.00 0.00 +0.031 A ATOM 42 C LIG 1 9.710 0.650 -0.543 0.00 0.00 +0.063 A ATOM 43 C LIG 1 8.436 0.590 0.036 0.00 0.00 +0.146 A ATOM 44 F LIG 1 7.806 1.758 0.242 0.00 0.00 -0.203 F ATOM 45 C LIG 1 7.811 -0.627 0.349 0.00 0.00 +0.066 A ATOM 46 C LIG 1 8.528 -1.789 0.036 0.00 0.00 +0.028 A ATOM 47 C LIG 1 9.805 -1.731 -0.541 0.00 0.00 +0.025 A BRANCH 41 48 ATOM 48 N LIG 1 11.680 -0.537 -1.449 0.00 0.00 -0.333 N ATOM 49 H LIG 1 12.192 -1.378 -1.194 0.00 0.00 +0.147 HD BRANCH 48 56 ATOM 50 O LIG 1 16.271 -0.516 -0.254 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 15.135 -0.250 -0.637 0.00 0.00 +0.219 C ATOM 52 N LIG 1 14.233 0.348 0.202 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.614 0.629 1.095 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.118 1.052 -0.186 0.00 0.00 +0.239 C ATOM 55 O LIG 1 12.652 1.931 0.535 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 12.516 0.672 -1.544 0.00 0.00 +0.158 C ATOM 57 C LIG 1 13.654 0.438 -2.540 0.00 0.00 +0.041 C ATOM 58 C LIG 1 14.655 -0.587 -2.028 0.00 0.00 +0.098 C ENDBRANCH 48 56 ENDBRANCH 41 48 ENDBRANCH 35 45 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9