REMARK Name = BDB033143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.529 1.600 -0.645 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.618 2.692 -0.931 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.457 1.694 -0.714 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.671 1.835 -1.745 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.923 1.121 -1.234 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.454 1.757 -0.015 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.403 2.334 0.840 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.072 1.595 0.727 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.530 0.636 -1.060 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.883 2.231 -0.537 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.831 1.620 -1.213 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.005 1.062 -2.434 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.227 1.155 -2.979 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.294 1.745 -2.430 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.090 2.274 -1.207 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.808 2.872 0.670 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.893 0.963 2.230 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.341 2.161 1.752 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.301 2.774 2.465 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.789 2.182 3.620 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.343 0.994 4.079 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.866 0.432 5.198 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.401 0.391 3.411 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.062 -0.949 1.135 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.106 0.363 1.639 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.120 1.057 1.677 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.654 -2.890 1.827 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -4.798 -1.690 0.887 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.651 -2.133 -0.572 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.339 -1.613 0.783 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.066 -0.937 -0.381 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.255 -1.777 1.998 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.334 0.847 0.749 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.584 0.281 0.023 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.208 -0.719 -0.927 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.322 -1.482 -1.406 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.580 -0.644 -1.721 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.222 0.833 -1.856 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.449 1.361 -0.643 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.583 -0.821 -0.635 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 7.370 -0.374 0.258 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 9.215 -0.643 -0.996 0.00 0.00 +0.032 S ATOM 43 O LIG 1 9.342 -0.108 -2.332 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 9.774 0.048 0.146 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 9.817 -2.346 -0.975 0.00 0.00 +0.142 C ATOM 46 C LIG 1 9.580 -3.007 0.379 0.00 0.00 +0.033 C ATOM 47 C LIG 1 9.218 -3.171 -2.107 0.00 0.00 +0.033 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11