REMARK Name = BDB043517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.201 1.674 -1.563 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.423 1.173 -0.764 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.382 2.141 -0.520 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -3.102 3.106 -0.644 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.553 0.008 -0.390 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.518 1.871 0.383 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -5.103 3.214 0.882 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.412 3.764 2.158 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.183 4.976 2.717 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.990 6.242 1.884 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.513 6.576 1.694 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.729 5.392 1.136 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.930 4.139 1.985 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -5.556 0.980 -0.359 0.00 0.00 +0.213 C BRANCH 14 15 ATOM 15 C LIG 1 -6.583 0.348 0.603 0.00 0.00 +0.349 C ATOM 16 F LIG 1 -7.436 1.281 1.105 0.00 0.00 -0.192 F ATOM 17 F LIG 1 -5.901 -0.140 1.692 0.00 0.00 -0.192 F BRANCH 15 18 ATOM 18 C LIG 1 -7.322 -0.811 -0.094 0.00 0.00 +0.285 C ATOM 19 N LIG 1 -6.636 -2.023 -0.041 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -5.868 -2.096 0.619 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.401 -0.695 -0.671 0.00 0.00 -0.269 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.213 -3.246 -0.562 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -8.229 -3.885 0.405 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -8.969 -5.017 -0.317 0.00 0.00 +0.009 C BRANCH 23 25 ATOM 25 C LIG 1 -7.528 -4.385 1.685 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -8.488 -4.936 2.731 0.00 0.00 +0.004 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 27 ATOM 27 O LIG 1 -6.167 1.751 -1.411 0.00 0.00 -0.383 OA ATOM 28 H LIG 1 -5.442 2.038 -1.997 0.00 0.00 +0.210 HD ENDBRANCH 14 27 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 -0.085 0.748 -1.418 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -0.128 -0.114 -1.946 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 0.681 0.782 -0.273 0.00 0.00 +0.233 C ATOM 32 O LIG 1 0.542 1.638 0.603 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 1.705 -0.351 -0.132 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 N LIG 1 2.848 0.184 0.670 0.00 0.00 -0.168 NA ATOM 35 H LIG 1 2.482 0.778 1.425 0.00 0.00 +0.150 HD BRANCH 34 36 ATOM 36 S LIG 1 3.957 1.099 -0.188 0.00 0.00 +0.098 S ATOM 37 O LIG 1 4.867 1.685 0.764 0.00 0.00 -0.141 OA ATOM 38 O LIG 1 3.248 1.902 -1.152 0.00 0.00 -0.141 OA BRANCH 36 39 ATOM 39 N LIG 1 4.773 -0.118 -1.026 0.00 0.00 -0.164 NA ATOM 40 C LIG 1 5.360 -1.196 -0.155 0.00 0.00 +0.129 C ATOM 41 C LIG 1 6.645 -1.800 -0.730 0.00 0.00 +0.128 C ATOM 42 N LIG 1 7.651 -0.775 -0.988 0.00 0.00 -0.265 N ATOM 43 C LIG 1 8.969 -0.991 -0.646 0.00 0.00 +0.403 C ATOM 44 O LIG 1 9.383 -2.044 -0.181 0.00 0.00 -0.226 OA ATOM 45 C LIG 1 7.165 0.505 -1.503 0.00 0.00 +0.128 C ATOM 46 C LIG 1 5.736 0.407 -2.049 0.00 0.00 +0.129 C BRANCH 43 47 ATOM 47 O LIG 1 9.737 0.103 -0.886 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 11.152 0.104 -0.569 0.00 0.00 +0.107 C ATOM 49 C LIG 1 11.911 -0.944 -1.389 0.00 0.00 +0.055 C ATOM 50 C LIG 1 11.384 -0.067 0.937 0.00 0.00 +0.055 C ATOM 51 C LIG 1 11.643 1.499 -0.984 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 52 ATOM 52 C LIG 1 1.018 -1.506 0.614 0.00 0.00 +0.065 C BRANCH 52 53 ATOM 53 C LIG 1 1.846 -2.768 0.661 0.00 0.00 -0.045 A ATOM 54 C LIG 1 2.607 -3.075 1.797 0.00 0.00 +0.004 A ATOM 55 C LIG 1 3.388 -4.231 1.836 0.00 0.00 +0.000 A ATOM 56 C LIG 1 3.416 -5.091 0.741 0.00 0.00 +0.000 A ATOM 57 C LIG 1 2.660 -4.798 -0.394 0.00 0.00 +0.000 A ATOM 58 C LIG 1 1.879 -3.641 -0.436 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 33 52 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 59 ATOM 59 C LIG 1 -1.538 1.969 -3.036 0.00 0.00 +0.058 C BRANCH 59 61 ATOM 60 C LIG 1 -2.246 -0.417 -3.705 0.00 0.00 +0.004 C ATOM 61 C LIG 1 -1.956 0.862 -3.974 0.00 0.00 -0.032 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 22