REMARK Name = BDB045182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.167 -0.695 -1.571 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.120 -0.834 -0.654 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.850 -1.835 -0.806 0.00 0.00 -0.044 A ATOM 4 C LIG 1 0.751 -2.709 -1.894 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.293 -2.578 -2.810 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.250 -1.573 -2.651 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.030 0.329 -1.296 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.106 0.541 -2.216 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -3.930 1.736 -1.740 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -3.285 1.456 1.560 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.506 1.295 0.753 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.809 1.396 -0.589 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -6.145 1.118 -0.779 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.601 0.861 0.433 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -5.650 0.951 1.416 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.953 0.502 0.853 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.272 0.246 2.196 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.575 -0.096 2.569 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.576 -0.186 1.604 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.277 0.065 0.267 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.975 0.406 -0.105 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 1.985 -1.960 0.180 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 3.330 -1.522 -0.403 0.00 0.00 +0.026 C ATOM 24 C LIG 1 3.465 -0.078 -0.917 0.00 0.00 +0.120 C ATOM 25 C LIG 1 4.981 0.154 -0.951 0.00 0.00 +0.123 C ATOM 26 N LIG 1 5.527 -0.850 -0.043 0.00 0.00 -0.299 N ATOM 27 C LIG 1 4.491 -1.649 0.588 0.00 0.00 +0.112 C BRANCH 26 28 ATOM 28 C LIG 1 6.713 -0.633 0.604 0.00 0.00 +0.218 A ATOM 29 N LIG 1 7.538 0.313 0.132 0.00 0.00 -0.210 NA ATOM 30 C LIG 1 8.726 0.515 0.761 0.00 0.00 +0.149 A ATOM 31 C LIG 1 9.104 -0.237 1.855 0.00 0.00 +0.052 A ATOM 32 C LIG 1 8.202 -1.182 2.270 0.00 0.00 +0.116 A ATOM 33 N LIG 1 7.020 -1.391 1.667 0.00 0.00 -0.223 NA BRANCH 30 34 ATOM 34 C LIG 1 9.677 1.566 0.219 0.00 0.00 +0.434 C ATOM 35 F LIG 1 9.071 2.550 -0.503 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.362 2.211 1.211 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.635 1.035 -0.595 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 BRANCH 24 38 ATOM 38 C LIG 1 2.838 1.033 -0.113 0.00 0.00 +0.310 C ATOM 39 O LIG 1 2.479 2.109 -0.569 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 2.748 0.813 1.208 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 2.389 1.653 1.563 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11