REMARK Name = BDB062055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.831 0.674 -1.073 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.994 -0.425 -0.862 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.393 -0.249 -0.819 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -0.949 1.020 -1.062 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.103 2.105 -1.315 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.281 1.931 -1.329 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.364 1.284 -0.978 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -2.960 1.621 0.593 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -4.401 1.762 0.524 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -2.364 0.701 1.540 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.304 3.241 0.914 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -2.869 4.341 0.264 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.369 5.623 0.511 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -1.316 5.804 1.411 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -0.762 4.694 2.058 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -1.255 3.410 1.821 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 -0.735 6.999 1.738 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -1.355 8.173 1.226 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -3.263 0.406 -1.774 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 -4.397 1.224 -2.359 0.00 0.00 +0.324 C ATOM 21 O LIG 1 -4.424 2.431 -2.546 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.442 0.459 -2.743 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -6.106 1.106 -3.060 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 4 7 BRANCH 3 24 ATOM 24 O LIG 1 -1.245 -1.311 -0.650 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.930 -2.138 0.473 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 -2.098 -3.067 0.692 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -3.111 -2.739 1.599 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.201 -3.594 1.787 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.312 -4.794 1.069 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -3.298 -5.110 0.152 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.206 -4.256 -0.038 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 C LIG 1 -5.458 -5.694 1.271 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.766 -6.195 2.546 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.854 -7.049 2.740 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.654 -7.415 1.661 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.367 -6.929 0.389 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.277 -6.076 0.197 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 1 38 ATOM 38 N LIG 1 3.257 0.538 -1.189 0.00 0.00 -0.192 N BRANCH 38 39 ATOM 39 S LIG 1 4.029 -0.231 0.124 0.00 0.00 +0.075 S ATOM 40 O LIG 1 3.958 -1.661 -0.106 0.00 0.00 -0.150 OA ATOM 41 O LIG 1 3.550 0.346 1.363 0.00 0.00 -0.150 OA BRANCH 39 45 ATOM 42 C LIG 1 8.377 1.079 -0.381 0.00 0.00 +0.120 A ATOM 43 C LIG 1 7.386 2.010 -0.050 0.00 0.00 +0.047 A ATOM 44 C LIG 1 6.059 1.611 0.117 0.00 0.00 +0.032 A ATOM 45 C LIG 1 5.723 0.269 -0.065 0.00 0.00 +0.109 A ATOM 46 C LIG 1 6.703 -0.673 -0.386 0.00 0.00 +0.032 A ATOM 47 C LIG 1 8.030 -0.264 -0.546 0.00 0.00 +0.047 A BRANCH 42 49 ATOM 48 C LIG 1 10.691 0.695 -0.777 0.00 0.00 +0.277 C ATOM 49 O LIG 1 9.631 1.607 -0.517 0.00 0.00 -0.495 OA ENDBRANCH 42 49 ENDBRANCH 39 45 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 C LIG 1 3.744 0.158 -2.545 0.00 0.00 +0.251 C BRANCH 50 51 ATOM 51 C LIG 1 4.671 1.231 -3.073 0.00 0.00 +0.324 C ATOM 52 O LIG 1 4.626 2.428 -2.837 0.00 0.00 -0.249 OA BRANCH 51 53 ATOM 53 O LIG 1 5.609 0.742 -3.909 0.00 0.00 -0.479 OA ATOM 54 H LIG 1 6.147 1.528 -4.146 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 1 38 TORSDOF 18