REMARK Name = BDB047232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.399 -1.173 -1.349 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.846 -1.235 -1.042 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.515 -2.747 -0.864 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.323 -3.376 0.280 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.827 -3.167 0.134 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.157 -1.778 -0.207 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.947 -0.947 0.584 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.048 0.267 0.443 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.025 -0.651 -2.212 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.417 -0.761 -2.184 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.161 -0.321 -3.365 0.00 0.00 +0.109 C ATOM 12 C LIG 1 2.772 1.057 -3.130 0.00 0.00 +0.033 C ATOM 13 C LIG 1 3.677 1.018 -1.890 0.00 0.00 +0.054 C ATOM 14 C LIG 1 2.905 0.497 -0.670 0.00 0.00 +0.033 C ATOM 15 C LIG 1 2.241 -0.849 -0.977 0.00 0.00 +0.109 C ATOM 16 O LIG 1 -0.524 -0.110 -3.181 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 S LIG 1 4.331 2.707 -1.585 0.00 0.00 -0.122 S BRANCH 17 18 ATOM 18 C LIG 1 5.605 2.350 -0.390 0.00 0.00 +0.008 A ATOM 19 C LIG 1 6.722 1.583 -0.730 0.00 0.00 +0.015 A ATOM 20 C LIG 1 7.711 1.318 0.221 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.599 1.821 1.522 0.00 0.00 -0.050 A ATOM 22 C LIG 1 8.678 1.545 2.528 0.00 0.00 +0.044 C ATOM 23 C LIG 1 6.490 2.607 1.853 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.500 2.872 0.901 0.00 0.00 +0.015 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -4.783 -1.548 1.631 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -4.542 -1.345 2.992 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -5.432 -1.924 3.909 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -6.500 -2.669 3.432 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -6.744 -2.872 2.120 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -5.890 -2.292 1.245 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -3.350 -0.563 3.462 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.207 -0.606 4.822 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.182 -1.059 2.972 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.391 0.755 3.150 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -2.827 -1.860 -2.685 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -5.329 -1.294 -2.695 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -3.992 -1.169 -3.405 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -0.563 -0.629 0.233 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.593 0.713 0.463 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.216 1.065 1.764 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.175 2.401 2.168 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -0.503 3.421 1.267 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -0.886 3.066 -0.033 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -0.929 1.723 -0.431 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -0.481 4.862 1.707 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.592 5.154 2.497 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.425 5.746 0.671 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.580 5.206 2.433 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10