REMARK Name = BDB041407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 -0.422 -0.320 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.084 -1.639 -0.977 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.026 -2.496 -0.586 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.799 -2.097 0.468 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.036 -3.275 0.751 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.481 -4.288 -0.498 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.594 -0.872 1.150 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.383 -3.761 -1.130 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.492 -0.067 0.732 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.448 0.504 -0.843 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 4.279 -1.125 1.071 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.566 -0.978 -0.396 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.723 -1.578 -0.950 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.708 -2.320 -0.343 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.593 -2.673 -1.264 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 7.174 -2.167 -2.437 0.00 0.00 -0.247 N ATOM 17 C LIG 1 7.956 -2.397 -3.623 0.00 0.00 +0.175 C ATOM 18 C LIG 1 6.011 -1.459 -2.303 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.210 -0.748 -3.192 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.073 -0.141 -2.653 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.731 -0.236 -1.283 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.845 1.701 0.049 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.874 2.856 -0.045 0.00 0.00 +0.306 C ATOM 24 O LIG 1 0.939 2.943 -0.825 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.147 3.826 0.857 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 2.927 3.649 1.415 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.519 -0.358 2.240 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.734 0.257 1.691 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -2.468 1.522 0.980 0.00 0.00 +0.135 C ATOM 30 C LIG 1 -3.711 2.378 0.670 0.00 0.00 +0.256 C ATOM 31 O LIG 1 -4.700 1.582 0.000 0.00 0.00 -0.480 OA ATOM 32 C LIG 1 -5.527 0.877 0.834 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -5.201 0.323 2.080 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -6.127 -0.332 2.844 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -7.351 -0.478 2.316 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -7.751 -0.022 1.082 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.814 0.674 0.331 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -3.806 0.380 2.683 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -3.336 3.579 -0.215 0.00 0.00 +0.283 C ATOM 40 F LIG 1 -2.327 4.275 0.376 0.00 0.00 -0.202 F ATOM 41 F LIG 1 -4.398 4.439 -0.249 0.00 0.00 -0.202 F ATOM 42 C LIG 1 -2.948 3.265 -1.646 0.00 0.00 +0.089 C ENDBRANCH 30 39 BRANCH 35 43 ATOM 43 O LIG 1 -8.213 -1.161 3.108 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 -7.629 -1.347 3.865 0.00 0.00 +0.294 HD ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9