REMARK Name = BDB041637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.579 -1.853 0.551 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.211 -0.709 0.055 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.782 0.591 0.252 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.649 1.385 -0.546 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.489 0.619 -1.250 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.718 2.861 -0.708 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.672 0.917 1.194 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.184 -0.323 1.538 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.408 -0.601 -0.657 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.554 -1.680 1.492 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.106 -2.640 2.132 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.122 2.103 0.661 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.462 3.144 1.544 0.00 0.00 +0.028 A ATOM 14 C LIG 1 1.219 4.234 1.105 0.00 0.00 +0.041 A ATOM 15 C LIG 1 1.632 4.314 -0.224 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.325 3.281 -1.108 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.586 2.181 -0.667 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 1.513 5.307 2.011 0.00 0.00 -0.252 N ATOM 19 H LIG 1 1.709 4.987 2.966 0.00 0.00 +0.164 HD BRANCH 18 20 ATOM 20 C LIG 1 0.681 6.349 1.849 0.00 0.00 +0.171 C ATOM 21 N LIG 1 -0.046 7.246 1.744 0.00 0.00 -0.174 NA ENDBRANCH 18 20 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 22 ATOM 22 C LIG 1 -4.565 -1.431 -0.664 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -5.480 -1.324 -1.722 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -6.638 -2.104 -1.732 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.899 -2.978 -0.677 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.012 -3.062 0.396 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.852 -2.284 0.411 0.00 0.00 +0.028 A ENDBRANCH 9 22 BRANCH 8 28 ATOM 28 N LIG 1 1.380 -0.511 0.698 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.308 -1.135 -0.099 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.623 -0.087 1.125 0.00 0.00 +0.245 C ATOM 31 O LIG 1 2.814 0.513 2.178 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 3.769 -0.427 0.239 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.015 -0.679 0.829 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.128 -1.015 0.038 0.00 0.00 +0.056 A ATOM 35 C LIG 1 5.976 -1.067 -1.357 0.00 0.00 +0.012 A ATOM 36 C LIG 1 4.738 -0.798 -1.949 0.00 0.00 +0.001 A ATOM 37 C LIG 1 3.635 -0.479 -1.154 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.465 -1.285 0.686 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.364 -2.056 1.804 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.094 -0.142 1.073 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.339 -1.933 -0.133 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 8 28 BRANCH 1 43 ATOM 42 C LIG 1 -0.660 -3.777 -0.724 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -1.828 -3.224 0.088 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 8