REMARK Name = BDB012400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.707 1.000 -2.842 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.390 0.158 -3.006 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.394 -0.734 -4.009 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.482 0.215 -2.137 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.528 -0.586 -2.396 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.510 1.097 -1.044 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.392 1.949 -0.875 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.684 1.915 -1.781 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.341 2.906 0.267 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.367 3.362 0.761 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.887 3.242 0.767 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.883 3.777 1.625 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.726 2.686 0.605 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -2.573 1.119 -0.112 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -2.623 2.002 0.416 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.330 0.102 0.505 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -4.415 0.467 1.317 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.684 1.768 1.512 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.228 -0.478 1.944 0.00 0.00 +0.044 A ATOM 20 C LIG 1 -5.005 -1.848 1.767 0.00 0.00 -0.041 A ATOM 21 C LIG 1 -3.924 -2.217 0.951 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.104 -1.262 0.328 0.00 0.00 +0.026 A BRANCH 20 23 ATOM 23 C LIG 1 -5.857 -2.888 2.452 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -7.365 -2.829 2.357 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -6.616 -3.900 1.624 0.00 0.00 +0.009 C ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 26 ATOM 26 C LIG 1 1.921 0.876 -3.734 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 4.810 0.137 -1.408 0.00 0.00 +0.175 A ATOM 28 C LIG 1 3.915 0.846 -2.202 0.00 0.00 +0.168 A ATOM 29 F LIG 1 3.853 2.183 -2.115 0.00 0.00 -0.202 F ATOM 30 C LIG 1 3.042 0.151 -3.035 0.00 0.00 -0.003 A ATOM 31 C LIG 1 3.154 -1.243 -3.079 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.111 -1.862 -2.282 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.932 -1.200 -1.433 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 5.521 0.795 -0.363 0.00 0.00 -0.187 N ATOM 35 H LIG 1 5.730 1.754 -0.638 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 4.578 0.908 1.024 0.00 0.00 +0.110 S ATOM 37 O LIG 1 4.282 -0.388 1.577 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 3.539 1.889 0.793 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 6.845 0.799 2.430 0.00 0.00 +0.129 C ATOM 40 N LIG 1 5.705 1.642 2.029 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 5.215 2.018 2.842 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9