REMARK Name = BDB018605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.330 0.220 -0.175 0.00 0.00 +0.072 A ATOM 2 C LIG 1 0.240 0.717 1.121 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.738 1.567 1.466 0.00 0.00 -0.205 F ATOM 4 C LIG 1 1.160 0.328 2.089 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.197 -0.544 1.750 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.333 -1.018 0.434 0.00 0.00 -0.041 A ATOM 7 C LIG 1 1.382 -0.637 -0.524 0.00 0.00 +0.020 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 -3.796 1.164 1.304 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.944 -0.039 0.369 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -4.782 0.290 -0.770 0.00 0.00 -0.305 N ATOM 11 C LIG 1 -4.257 0.717 -1.966 0.00 0.00 +0.151 A ATOM 12 N LIG 1 -5.239 0.890 -2.821 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 -6.406 0.523 -2.197 0.00 0.00 -0.128 NA ATOM 14 C LIG 1 -2.799 0.863 -2.223 0.00 0.00 +0.184 C ATOM 15 N LIG 1 -1.978 0.451 -1.077 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -0.605 0.651 -1.227 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -0.110 1.158 -2.233 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -6.130 0.140 -0.964 0.00 0.00 +0.173 A ATOM 19 C LIG 1 -2.573 -0.516 -0.142 0.00 0.00 +0.133 C BRANCH 18 20 ATOM 20 C LIG 1 -7.113 -0.381 -0.059 0.00 0.00 +0.076 A ATOM 21 S LIG 1 -8.537 -1.156 -0.653 0.00 0.00 -0.072 S ATOM 22 C LIG 1 -9.053 -1.432 0.954 0.00 0.00 +0.156 A ATOM 23 N LIG 1 -8.257 -0.994 1.902 0.00 0.00 -0.255 NA ATOM 24 C LIG 1 -7.163 -0.377 1.323 0.00 0.00 +0.130 A ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 6 25 ATOM 25 C LIG 1 3.466 -1.947 0.055 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 4.835 -1.445 0.495 0.00 0.00 +0.074 A ATOM 27 C LIG 1 5.516 -0.367 -0.267 0.00 0.00 +0.011 A ATOM 28 C LIG 1 6.760 0.053 0.201 0.00 0.00 +0.050 A ATOM 29 C LIG 1 7.468 1.066 -0.458 0.00 0.00 +0.014 A ATOM 30 C LIG 1 6.924 1.664 -1.593 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.681 1.249 -2.067 0.00 0.00 +0.001 A ATOM 32 C LIG 1 7.328 -0.582 1.401 0.00 0.00 +0.272 A ATOM 33 O LIG 1 8.419 -0.247 1.848 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 6.566 -1.565 1.983 0.00 0.00 -0.242 N ATOM 35 H LIG 1 6.946 -2.016 2.810 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 4.976 0.235 -1.409 0.00 0.00 +0.010 A ATOM 37 N LIG 1 5.350 -1.995 1.557 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 4