REMARK Name = BDB039552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.410 0.871 0.111 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 2.353 -0.485 0.693 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.370 -1.437 -0.015 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.883 -2.338 0.876 0.00 0.00 -0.203 F ATOM 5 F LIG 1 2.073 -2.168 -0.933 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.242 -0.718 -0.750 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -0.885 -0.168 0.085 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.862 0.630 1.233 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.072 1.068 1.783 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.251 0.701 1.147 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -4.636 1.030 1.501 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -4.976 1.662 2.482 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.444 0.487 0.510 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.681 -0.320 -0.439 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.283 -0.084 -0.001 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.094 -0.518 -0.517 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -1.957 -1.280 -1.643 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -0.595 -1.757 -1.535 0.00 0.00 +0.246 C ATOM 19 C LIG 1 0.804 0.380 -1.694 0.00 0.00 +0.036 C ATOM 20 C LIG 1 2.227 0.846 -1.335 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -6.891 0.397 0.658 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.332 -0.956 1.243 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -6.573 -1.775 1.755 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.681 -1.220 1.159 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -8.961 -2.117 1.532 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -9.555 -0.675 0.253 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -10.634 -1.208 0.014 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -9.127 0.616 -0.406 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -7.627 0.634 -0.657 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 3.542 1.679 0.581 0.00 0.00 +0.119 C BRANCH 30 37 ATOM 31 C LIG 1 10.152 -1.438 0.291 0.00 0.00 +0.172 C ATOM 32 N LIG 1 8.901 -0.733 0.147 0.00 0.00 -0.273 N ATOM 33 N LIG 1 8.687 -0.001 -0.967 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 7.459 0.519 -0.804 0.00 0.00 +0.093 A ATOM 35 C LIG 1 6.923 0.079 0.457 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.683 0.392 1.000 0.00 0.00 +0.016 A ATOM 37 C LIG 1 4.931 1.236 0.142 0.00 0.00 -0.033 A ATOM 38 C LIG 1 5.444 1.702 -1.123 0.00 0.00 +0.007 A ATOM 39 C LIG 1 6.715 1.363 -1.642 0.00 0.00 +0.030 A ATOM 40 C LIG 1 7.868 -0.718 1.040 0.00 0.00 +0.116 A ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 3