REMARK Name = BDB009496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.606 -0.235 0.522 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.604 -0.442 -0.858 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.438 -0.060 -1.615 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.682 -1.053 -1.494 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.784 -1.473 -0.750 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.811 -1.287 0.638 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.719 -0.661 1.264 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 8 O LIG 1 0.532 0.436 2.474 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.524 0.412 1.247 0.00 0.00 +0.247 C ATOM 10 N LIG 1 1.537 0.960 0.488 0.00 0.00 -0.308 N ATOM 11 H LIG 1 1.500 0.849 -0.520 0.00 0.00 +0.149 HD BRANCH 10 12 ATOM 12 C LIG 1 2.711 1.581 1.090 0.00 0.00 +0.076 C ATOM 13 C LIG 1 3.691 0.544 1.641 0.00 0.00 +0.041 C ATOM 14 C LIG 1 4.400 -0.219 0.530 0.00 0.00 +0.109 C ATOM 15 N LIG 1 5.028 0.671 -0.449 0.00 0.00 -0.300 N ATOM 16 C LIG 1 6.082 0.256 -1.283 0.00 0.00 +0.233 C ATOM 17 O LIG 1 6.297 0.826 -2.356 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 4.167 1.727 -0.984 0.00 0.00 +0.109 C ATOM 19 C LIG 1 3.429 2.501 0.103 0.00 0.00 +0.041 C BRANCH 16 20 ATOM 20 C LIG 1 6.970 -0.918 -0.784 0.00 0.00 +0.151 C ATOM 21 N LIG 1 7.906 -1.421 -1.830 0.00 0.00 -0.296 NA ATOM 22 H LIG 1 8.300 -2.300 -1.498 0.00 0.00 +0.123 HD ATOM 23 C LIG 1 9.015 -0.472 -1.897 0.00 0.00 +0.151 C ATOM 24 S LIG 1 9.405 0.002 -0.201 0.00 0.00 -0.143 S ATOM 25 C LIG 1 7.795 -0.522 0.442 0.00 0.00 +0.098 C ENDBRANCH 16 20 ENDBRANCH 10 12 ENDBRANCH 1 9 BRANCH 6 26 ATOM 26 C LIG 1 -4.011 -1.714 1.452 0.00 0.00 +0.094 C BRANCH 26 27 ATOM 27 C LIG 1 -5.083 -0.633 1.499 0.00 0.00 +0.087 A ATOM 28 C LIG 1 -6.194 -0.644 0.481 0.00 0.00 +0.059 A ATOM 29 N LIG 1 -6.354 -1.687 -0.430 0.00 0.00 -0.342 N ATOM 30 H LIG 1 -6.045 -2.590 -0.082 0.00 0.00 +0.146 HD ATOM 31 C LIG 1 -7.572 -1.779 -1.232 0.00 0.00 +0.102 C ATOM 32 C LIG 1 -7.984 -0.385 -1.694 0.00 0.00 +0.023 C ATOM 33 C LIG 1 -8.133 0.567 -0.501 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -7.015 0.418 0.493 0.00 0.00 +0.041 A ATOM 35 C LIG 1 -6.862 1.477 1.516 0.00 0.00 +0.270 A ATOM 36 O LIG 1 -7.609 2.450 1.554 0.00 0.00 -0.266 OA ATOM 37 N LIG 1 -5.859 1.289 2.429 0.00 0.00 -0.243 N ATOM 38 H LIG 1 -5.730 2.010 3.132 0.00 0.00 +0.192 HD ATOM 39 N LIG 1 -4.951 0.278 2.420 0.00 0.00 -0.174 NA ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 5