REMARK Name = BDB018631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 0.135 0.245 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.533 -1.211 0.513 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.639 -2.145 0.158 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.695 -1.609 1.165 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.650 -0.656 1.525 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.461 0.701 1.214 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -2.270 1.091 0.582 0.00 0.00 +0.020 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 4.912 -0.883 1.444 0.00 0.00 +0.183 A ATOM 9 N LIG 1 3.764 -0.490 0.798 0.00 0.00 -0.304 N ATOM 10 C LIG 1 3.525 -0.189 -0.604 0.00 0.00 +0.105 C ATOM 11 C LIG 1 2.325 0.764 -0.722 0.00 0.00 +0.133 C ATOM 12 N LIG 1 1.165 0.278 0.032 0.00 0.00 -0.288 N ATOM 13 C LIG 1 1.383 0.014 1.461 0.00 0.00 +0.184 C ATOM 14 C LIG 1 -0.099 0.570 -0.482 0.00 0.00 +0.250 C ATOM 15 O LIG 1 -0.277 1.204 -1.521 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 3.292 -1.466 -1.413 0.00 0.00 +0.032 C ATOM 17 C LIG 1 2.778 -0.410 1.750 0.00 0.00 +0.152 A ATOM 18 N LIG 1 3.286 -0.732 2.918 0.00 0.00 -0.132 NA ATOM 19 N LIG 1 4.611 -1.028 2.728 0.00 0.00 -0.127 NA BRANCH 8 23 ATOM 20 C LIG 1 7.749 -0.750 -2.477 0.00 0.00 +0.065 C ATOM 21 C LIG 1 7.603 -1.058 -1.016 0.00 0.00 +0.039 A ATOM 22 N LIG 1 6.387 -0.847 -0.457 0.00 0.00 -0.249 NA ATOM 23 C LIG 1 6.237 -1.117 0.863 0.00 0.00 +0.108 A ATOM 24 C LIG 1 7.281 -1.596 1.648 0.00 0.00 +0.031 A ATOM 25 C LIG 1 8.524 -1.808 1.060 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.690 -1.537 -0.293 0.00 0.00 +0.023 A ENDBRANCH 8 23 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 -4.499 1.738 1.582 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 -5.917 1.349 1.184 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -6.346 1.441 -0.236 0.00 0.00 +0.011 A ATOM 30 C LIG 1 -7.651 1.053 -0.532 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -8.132 1.102 -1.846 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -7.298 1.544 -2.872 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.992 1.936 -2.583 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.527 0.587 0.556 0.00 0.00 +0.272 A ATOM 35 O LIG 1 -9.683 0.239 0.343 0.00 0.00 -0.266 OA ATOM 36 N LIG 1 -7.972 0.569 1.812 0.00 0.00 -0.242 N ATOM 37 H LIG 1 -8.563 0.252 2.575 0.00 0.00 +0.192 HD ATOM 38 C LIG 1 -5.514 1.887 -1.270 0.00 0.00 +0.010 A ATOM 39 N LIG 1 -6.704 0.934 2.135 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 4