REMARK Name = BDB050985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.886 -0.160 -0.393 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.928 0.472 0.245 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.702 1.070 1.034 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.048 -1.109 -1.162 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.512 0.385 -0.065 0.00 0.00 +0.169 C BRANCH 5 6 ATOM 6 N LIG 1 1.367 -0.803 0.054 0.00 0.00 -0.302 N ATOM 7 H LIG 1 1.156 -1.573 -0.576 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.572 -0.767 0.710 0.00 0.00 +0.231 C ATOM 9 O LIG 1 2.972 0.217 1.329 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.368 -2.073 0.659 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 N LIG 1 4.785 -1.753 0.657 0.00 0.00 -0.291 N ATOM 12 H LIG 1 5.045 -1.108 1.392 0.00 0.00 +0.151 HD ATOM 13 C LIG 1 5.397 -1.480 -0.540 0.00 0.00 +0.303 C ATOM 14 N LIG 1 6.714 -1.063 -0.435 0.00 0.00 -0.285 N ATOM 15 C LIG 1 7.501 -1.109 0.801 0.00 0.00 +0.117 C ATOM 16 C LIG 1 8.991 -1.248 0.541 0.00 0.00 +0.093 C ATOM 17 C LIG 1 9.458 -0.142 -0.372 0.00 0.00 +0.136 C ATOM 18 O LIG 1 10.609 0.293 -0.308 0.00 0.00 -0.297 OA ATOM 19 C LIG 1 8.469 0.405 -1.372 0.00 0.00 +0.093 C ATOM 20 C LIG 1 7.400 -0.636 -1.654 0.00 0.00 +0.117 C ATOM 21 O LIG 1 4.816 -1.601 -1.615 0.00 0.00 -0.253 OA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 1.030 1.323 -1.164 0.00 0.00 +0.100 C BRANCH 22 24 ATOM 23 C LIG 1 -0.933 2.604 -2.641 0.00 0.00 +0.084 C ATOM 24 S LIG 1 0.165 2.933 -1.240 0.00 0.00 -0.162 S ENDBRANCH 22 24 ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -3.276 -0.098 0.267 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 -4.366 0.961 0.599 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 O LIG 1 -3.968 1.734 1.746 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -3.427 2.463 1.374 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -4.696 1.974 -0.525 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 -3.592 2.886 -0.648 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -3.852 3.578 -1.282 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -5.022 1.388 -1.904 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 -6.163 0.355 -1.932 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -7.488 0.939 -1.438 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -6.335 -0.187 -3.353 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -3.351 -1.338 1.205 0.00 0.00 +0.060 C BRANCH 36 37 ATOM 37 C LIG 1 -2.706 -1.206 2.567 0.00 0.00 -0.046 A ATOM 38 C LIG 1 -1.399 -1.671 2.778 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -0.790 -1.544 4.027 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.482 -0.956 5.083 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.784 -0.497 4.889 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.394 -0.624 3.639 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 2 25 TORSDOF 15