REMARK Name = BDB043485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 -2.222 1.216 0.00 0.00 +0.245 C ATOM 2 N LIG 1 0.615 -3.299 0.584 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.013 -4.115 0.488 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.493 -1.086 1.020 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.068 -2.451 2.245 0.00 0.00 +0.269 C BRANCH 5 6 ATOM 6 N LIG 1 -1.776 -1.160 2.377 0.00 0.00 -0.294 N ATOM 7 H LIG 1 -1.201 -0.422 2.766 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.564 -0.774 1.308 0.00 0.00 +0.233 C ATOM 9 O LIG 1 -2.914 -1.557 0.424 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.964 0.703 1.271 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -3.377 0.998 -0.137 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -3.682 0.127 -0.595 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -2.202 1.707 -1.075 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -1.290 0.670 -1.496 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -1.709 2.883 -0.405 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -3.151 2.172 -2.377 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -2.403 2.591 -3.603 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -1.943 4.049 -3.503 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -3.057 4.928 -3.290 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -3.733 4.598 -2.065 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -4.247 3.155 -2.086 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -4.135 0.962 2.225 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -4.589 2.406 2.226 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -5.885 2.738 1.808 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.303 4.070 1.778 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.431 5.084 2.167 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.143 4.765 2.591 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.724 3.434 2.625 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -2.026 -3.635 2.117 0.00 0.00 +0.337 C ATOM 30 O LIG 1 -3.076 -3.726 2.749 0.00 0.00 -0.248 OA BRANCH 29 32 ATOM 31 C LIG 1 -2.445 -5.723 1.137 0.00 0.00 +0.280 C ATOM 32 O LIG 1 -1.554 -4.615 1.295 0.00 0.00 -0.466 OA ENDBRANCH 29 32 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 1.669 -3.131 -0.436 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 2.297 -4.528 -0.664 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 3.535 -4.616 -1.578 0.00 0.00 -0.009 C ATOM 36 C LIG 1 4.755 -3.842 -1.038 0.00 0.00 +0.003 C ATOM 37 C LIG 1 5.713 -4.735 -0.256 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.275 -5.862 -1.124 0.00 0.00 +0.000 C ATOM 39 C LIG 1 5.321 -6.305 -2.234 0.00 0.00 +0.000 C ATOM 40 C LIG 1 3.866 -6.106 -1.831 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 1.137 -2.468 -1.749 0.00 0.00 +0.213 C BRANCH 41 42 ATOM 42 C LIG 1 2.022 -1.327 -2.304 0.00 0.00 +0.349 C ATOM 43 F LIG 1 3.158 -1.887 -2.827 0.00 0.00 -0.192 F ATOM 44 F LIG 1 1.377 -0.794 -3.395 0.00 0.00 -0.192 F BRANCH 42 45 ATOM 45 C LIG 1 2.391 -0.208 -1.303 0.00 0.00 +0.285 C ATOM 46 N LIG 1 1.524 0.871 -1.268 0.00 0.00 -0.309 N ATOM 47 H LIG 1 0.621 0.792 -1.741 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 3.408 -0.250 -0.606 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 1.788 2.054 -0.467 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 1.474 1.865 1.033 0.00 0.00 +0.103 C BRANCH 50 51 ATOM 51 N LIG 1 1.724 3.002 1.935 0.00 0.00 -0.297 NA ATOM 52 C LIG 1 1.000 4.237 1.583 0.00 0.00 +0.112 C ATOM 53 C LIG 1 1.912 5.348 1.038 0.00 0.00 +0.175 C ATOM 54 O LIG 1 2.956 5.720 1.950 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 3.395 4.635 2.781 0.00 0.00 +0.175 C ATOM 56 C LIG 1 3.163 3.256 2.140 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 O LIG 1 -0.260 -2.117 -1.657 0.00 0.00 -0.383 OA ATOM 58 H LIG 1 -0.350 -1.274 -1.164 0.00 0.00 +0.210 HD ENDBRANCH 41 57 ENDBRANCH 33 41 ENDBRANCH 2 33 TORSDOF 20