REMARK Name = BDB041987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 6.075 0.348 0.768 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.460 -0.028 1.954 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.964 -0.553 2.928 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 4.044 0.335 1.831 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.027 0.222 2.759 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.753 0.651 2.374 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.522 1.178 1.080 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.591 1.273 0.176 0.00 0.00 +0.133 A ATOM 9 F LIG 1 2.412 1.791 -1.046 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.845 0.849 0.556 0.00 0.00 +0.017 A ATOM 11 C LIG 1 5.113 0.827 -0.220 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.500 -1.134 -2.111 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.633 -0.838 -1.294 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.624 -1.713 -0.984 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.611 -2.559 -1.538 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.421 -1.387 -0.399 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.440 -2.109 -0.556 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.424 -0.090 0.428 0.00 0.00 +0.163 C ATOM 19 C LIG 1 8.212 0.978 -0.324 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.631 0.484 -0.562 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 0.139 1.630 0.667 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.509 0.711 -0.274 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.975 -0.547 0.340 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.492 -0.580 0.631 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.332 -0.438 -0.583 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.637 0.407 -1.587 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.607 1.390 -0.989 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.699 0.066 -0.259 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.382 -0.708 0.878 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.898 -0.016 1.988 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.530 -0.704 3.026 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.660 -2.090 2.968 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.159 -2.790 1.873 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.527 -2.105 0.835 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.638 0.117 -1.473 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.633 -0.886 -2.459 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.509 -0.826 -3.544 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.408 0.232 -3.657 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.435 1.229 -2.684 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.559 1.171 -1.598 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6