REMARK Name = BDB047196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.318 -0.668 -0.984 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.020 -0.658 -0.093 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.067 -1.877 0.871 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.351 -1.919 1.696 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.608 -1.876 0.839 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.566 -0.820 -0.166 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.717 -0.163 -0.635 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.716 0.765 -1.441 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.301 -0.772 -0.919 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.471 -0.997 -0.172 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.476 -1.857 -0.791 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.611 -1.057 -1.397 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.349 -0.264 -0.305 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.469 0.037 0.913 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.997 0.167 0.550 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.337 -0.724 -2.148 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.458 -1.068 0.132 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.602 -0.378 0.462 0.00 0.00 +0.215 A ATOM 19 N LIG 1 6.629 0.965 0.359 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 7.797 1.578 0.645 0.00 0.00 +0.119 A ATOM 21 C LIG 1 8.952 0.910 1.032 0.00 0.00 -0.015 A ATOM 22 C LIG 1 8.881 -0.486 1.139 0.00 0.00 +0.011 A ATOM 23 C LIG 1 7.690 -1.138 0.849 0.00 0.00 +0.067 A BRANCH 21 24 ATOM 24 C LIG 1 10.229 1.669 1.263 0.00 0.00 +0.114 C BRANCH 24 25 ATOM 25 N LIG 1 10.731 1.533 2.623 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 10.890 0.554 2.836 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 10.011 1.846 3.275 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -6.033 -0.620 -0.176 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.840 0.146 0.666 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -8.104 -0.358 0.997 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -8.488 -1.591 0.489 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -7.717 -2.339 -0.326 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -6.512 -1.826 -0.659 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -6.374 1.461 1.212 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -6.399 2.474 0.311 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.115 1.415 1.725 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.154 1.888 2.253 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -2.405 -1.606 -2.228 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -2.356 -3.856 -3.341 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -1.978 -3.066 -2.089 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -0.980 0.470 0.818 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.324 1.720 0.402 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -0.919 2.312 -0.797 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -1.392 3.587 -1.135 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -2.249 4.292 -0.276 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -2.593 3.715 0.947 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -2.126 2.441 1.286 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -2.784 5.651 -0.647 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.111 5.794 -0.368 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.150 6.659 0.022 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.651 5.948 -1.975 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12