REMARK Name = BDB018633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.580 -0.186 1.374 0.00 0.00 +0.032 C ATOM 2 C LIG 1 3.442 0.735 0.917 0.00 0.00 +0.105 C ATOM 3 N LIG 1 3.706 2.132 1.217 0.00 0.00 -0.304 N ATOM 4 C LIG 1 2.896 2.916 1.999 0.00 0.00 +0.152 A ATOM 5 N LIG 1 3.455 4.097 2.144 0.00 0.00 -0.132 NA ATOM 6 N LIG 1 4.575 4.128 1.351 0.00 0.00 -0.127 NA ATOM 7 C LIG 1 1.594 2.454 2.536 0.00 0.00 +0.184 C ATOM 8 N LIG 1 1.132 1.283 1.789 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -0.246 1.109 1.687 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -1.064 1.983 1.966 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.681 2.967 0.731 0.00 0.00 +0.190 A ATOM 12 C LIG 1 2.130 0.234 1.570 0.00 0.00 +0.133 C ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -0.793 -0.154 1.169 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -0.673 -1.338 1.889 0.00 0.00 +0.135 A ATOM 15 F LIG 1 0.002 -1.373 3.047 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.236 -2.513 1.403 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -1.950 -2.496 0.202 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.121 -1.298 -0.514 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -1.524 -0.127 -0.025 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -2.908 -1.269 -1.806 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -4.277 -1.929 -1.698 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -5.397 -1.218 -1.029 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -6.617 -1.889 -0.950 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -7.723 -1.292 -0.333 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -7.606 -0.013 0.210 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.390 0.664 0.134 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.735 -3.237 -1.528 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -7.787 -3.864 -1.485 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -5.602 -3.744 -2.115 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -5.669 -4.670 -2.528 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -5.287 0.067 -0.485 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -4.397 -3.122 -2.205 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 13 BRANCH 11 33 ATOM 33 C LIG 1 5.633 2.674 -0.302 0.00 0.00 +0.146 A ATOM 34 S LIG 1 6.953 3.720 -0.645 0.00 0.00 -0.072 S ATOM 35 C LIG 1 7.452 2.678 -1.908 0.00 0.00 +0.079 A ATOM 36 C LIG 1 6.596 1.595 -2.012 0.00 0.00 +0.151 A ATOM 37 N LIG 1 5.556 1.607 -1.072 0.00 0.00 -0.232 NA BRANCH 36 38 ATOM 38 C LIG 1 6.722 0.477 -3.006 0.00 0.00 +0.435 C ATOM 39 F LIG 1 7.247 0.903 -4.185 0.00 0.00 -0.164 F ATOM 40 F LIG 1 5.527 -0.101 -3.296 0.00 0.00 -0.164 F ATOM 41 F LIG 1 7.537 -0.509 -2.548 0.00 0.00 -0.164 F ENDBRANCH 36 38 ENDBRANCH 11 33 TORSDOF 5