REMARK Name = BDB063731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.368 -1.399 -0.515 0.00 0.00 +0.060 A ATOM 2 C LIG 1 1.406 -1.428 0.900 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.220 -1.108 1.614 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.271 -1.151 3.031 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.433 -1.471 3.733 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.589 -1.765 3.036 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.975 -0.761 0.900 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.005 -0.795 -0.508 0.00 0.00 -0.022 A ATOM 9 C LIG 1 2.573 -1.746 1.642 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.180 -1.103 -1.189 0.00 0.00 +0.031 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.225 -0.538 -1.365 0.00 0.00 +0.046 C BRANCH 11 12 ATOM 12 C LIG 1 -2.767 -1.821 -1.997 0.00 0.00 +0.100 C BRANCH 12 13 ATOM 13 C LIG 1 -4.156 -1.627 -2.560 0.00 0.00 +0.211 C ATOM 14 O LIG 1 -4.859 -0.643 -2.366 0.00 0.00 -0.276 OA ATOM 15 N LIG 1 -4.609 -2.677 -3.304 0.00 0.00 -0.329 N ATOM 16 H LIG 1 -4.143 -3.574 -3.310 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -5.563 -2.632 -3.638 0.00 0.00 +0.145 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 7 18 ATOM 18 N LIG 1 -2.118 -0.336 1.682 0.00 0.00 -0.191 N BRANCH 18 19 ATOM 19 S LIG 1 -2.199 1.293 2.166 0.00 0.00 +0.075 S ATOM 20 O LIG 1 -0.866 1.782 2.455 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.250 1.416 3.157 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.757 2.151 0.713 0.00 0.00 +0.109 A ATOM 23 C LIG 1 -1.825 2.751 -0.137 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -2.272 3.418 -1.279 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -3.637 3.495 -1.572 0.00 0.00 +0.120 A ATOM 26 C LIG 1 -4.563 2.924 -0.696 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -4.127 2.259 0.455 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 -3.935 4.162 -2.729 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 -5.282 4.089 -3.178 0.00 0.00 +0.277 C ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 -3.355 -1.139 1.710 0.00 0.00 +0.251 C BRANCH 30 31 ATOM 31 C LIG 1 -3.087 -2.595 2.005 0.00 0.00 +0.324 C ATOM 32 O LIG 1 -3.169 -3.518 1.209 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.712 -2.825 3.281 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 -2.524 -3.785 3.317 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 7 18 BRANCH 1 35 ATOM 35 N LIG 1 2.511 -1.631 -1.352 0.00 0.00 -0.192 N BRANCH 35 36 ATOM 36 S LIG 1 3.342 -0.300 -1.992 0.00 0.00 +0.075 S ATOM 37 O LIG 1 4.367 -0.796 -2.889 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 2.389 0.696 -2.437 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 5.469 1.433 1.669 0.00 0.00 +0.120 A ATOM 40 C LIG 1 4.173 1.844 1.349 0.00 0.00 +0.047 A ATOM 41 C LIG 1 3.530 1.325 0.222 0.00 0.00 +0.032 A ATOM 42 C LIG 1 4.178 0.374 -0.572 0.00 0.00 +0.109 A ATOM 43 C LIG 1 5.485 -0.020 -0.280 0.00 0.00 +0.032 A ATOM 44 C LIG 1 6.121 0.508 0.845 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 5.576 2.777 3.626 0.00 0.00 +0.277 C ATOM 46 O LIG 1 6.203 1.854 2.743 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 3.180 -2.944 -1.348 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 3.327 -3.540 -2.731 0.00 0.00 +0.324 C ATOM 49 O LIG 1 4.168 -4.365 -3.057 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 2.383 -3.152 -3.614 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 2.657 -3.571 -4.456 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 17