REMARK Name = BDB016907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.947 0.698 -0.277 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.891 1.055 0.560 0.00 0.00 -0.339 N ATOM 3 H LIG 1 1.876 1.841 1.196 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.905 0.163 0.322 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.468 -0.112 0.757 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -0.777 -1.307 -0.111 0.00 0.00 -0.252 N ATOM 7 C LIG 1 0.336 -1.649 -0.953 0.00 0.00 +0.272 C ATOM 8 O LIG 1 0.454 -2.556 -1.761 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 1.357 -0.683 -0.632 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.623 -0.371 -1.005 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.979 -2.015 -0.018 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.890 -1.775 0.950 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.075 -2.505 0.999 0.00 0.00 -0.280 N ATOM 14 C LIG 1 -4.400 -3.499 0.095 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -5.574 -4.006 0.403 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.040 -3.352 1.517 0.00 0.00 -0.128 NA ATOM 17 C LIG 1 -3.472 -3.786 -0.953 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -3.740 -4.839 -1.998 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.139 -2.453 1.869 0.00 0.00 +0.204 A ATOM 20 C LIG 1 -2.324 -3.064 -0.989 0.00 0.00 +0.032 A BRANCH 19 21 ATOM 21 C LIG 1 -5.209 -1.519 3.007 0.00 0.00 +0.408 C ATOM 22 F LIG 1 -5.121 -0.226 2.587 0.00 0.00 -0.201 F ATOM 23 F LIG 1 -4.154 -1.697 3.851 0.00 0.00 -0.201 F ENDBRANCH 19 21 ENDBRANCH 6 11 BRANCH 5 24 ATOM 24 C LIG 1 -1.382 1.081 0.540 0.00 0.00 -0.021 A ATOM 25 C LIG 1 -1.828 1.824 1.648 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.662 2.932 1.473 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.051 3.312 0.191 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -4.075 4.677 -0.020 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -2.612 2.596 -0.919 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -1.779 1.488 -0.746 0.00 0.00 +0.007 A ENDBRANCH 5 24 BRANCH 1 34 ATOM 31 C LIG 1 6.696 2.611 -0.587 0.00 0.00 +0.214 A ATOM 32 N LIG 1 6.461 1.506 -1.321 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 5.237 0.934 -1.181 0.00 0.00 +0.126 A ATOM 34 C LIG 1 4.228 1.405 -0.342 0.00 0.00 +0.036 A ATOM 35 C LIG 1 4.517 2.555 0.400 0.00 0.00 +0.018 A ATOM 36 C LIG 1 5.766 3.166 0.277 0.00 0.00 +0.068 A BRANCH 31 38 ATOM 37 C LIG 1 8.812 2.627 -1.581 0.00 0.00 +0.279 C ATOM 38 O LIG 1 7.914 3.254 -0.670 0.00 0.00 -0.480 OA ENDBRANCH 31 38 ENDBRANCH 1 34 TORSDOF 5