REMARK Name = BDB038396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.180 -0.997 0.865 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.026 -0.219 0.972 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.174 -0.703 0.473 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.267 -1.930 -0.082 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.844 -2.698 -0.203 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.074 -2.252 0.268 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.354 0.062 0.500 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.493 1.395 0.858 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.669 2.212 1.226 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.914 1.728 0.688 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.556 2.930 0.930 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.934 2.996 0.686 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.616 1.847 0.214 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.947 0.632 -0.033 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.579 0.598 0.215 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.603 -0.527 0.049 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.679 -0.588 -0.526 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.105 -1.123 -1.636 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.697 -1.581 0.399 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.976 -0.353 -0.852 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.701 4.269 0.936 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 6.595 4.091 2.026 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 6.142 3.544 2.694 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 24 C LIG 1 -4.488 -0.057 0.439 0.00 0.00 +0.030 A ATOM 25 C LIG 1 -3.479 -0.491 1.337 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -3.737 -0.439 2.720 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -4.965 0.020 3.202 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -5.945 0.426 2.304 0.00 0.00 +0.124 A ATOM 29 F LIG 1 -7.123 0.865 2.768 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -5.722 0.389 0.934 0.00 0.00 +0.050 A BRANCH 24 33 ATOM 31 C LIG 1 -2.850 2.015 -1.235 0.00 0.00 +0.152 C ATOM 32 N LIG 1 -3.540 0.848 -1.716 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -4.282 -0.060 -1.006 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -4.781 -0.938 -1.859 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 -4.340 -0.620 -3.123 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -3.599 0.454 -3.020 0.00 0.00 +0.225 A ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 5 37 ATOM 37 C LIG 1 -0.716 -4.047 -0.857 0.00 0.00 +0.038 C ATOM 38 C LIG 1 0.039 -4.188 -2.158 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -1.455 -4.327 -2.143 0.00 0.00 +0.010 C ENDBRANCH 5 37 TORSDOF 7