REMARK Name = BDB054189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.312 0.724 -2.293 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.520 -0.219 -2.570 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -2.789 0.104 -1.755 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -3.381 1.501 -1.976 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.410 2.675 -1.816 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -3.115 3.948 -1.333 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.996 4.708 -0.626 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.218 3.589 0.082 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.368 2.440 -0.823 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.367 1.500 -0.954 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.442 1.292 -0.045 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.655 -0.205 -3.526 0.00 0.00 +0.231 C ATOM 13 N LIG 1 0.996 0.077 -2.350 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.470 -0.068 -1.460 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.152 0.028 -4.622 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 3.044 -0.866 -3.320 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 3.292 -1.905 -4.353 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 2.428 -2.426 -4.520 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 3.771 -1.405 -5.636 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 4.054 1.085 -1.985 0.00 0.00 +0.006 C ATOM 21 C LIG 1 4.181 0.164 -3.193 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -1.726 3.350 1.518 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -1.465 2.101 2.031 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -0.849 1.485 1.506 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.202 4.257 2.200 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.786 1.761 3.406 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -0.860 0.653 3.898 0.00 0.00 -0.023 A ATOM 28 C LIG 1 0.463 0.978 4.252 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.346 -0.003 4.709 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.927 -1.327 4.816 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.374 -1.671 4.453 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.257 -0.690 3.991 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -3.278 1.489 3.604 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.068 0.878 2.611 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.421 0.612 2.837 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.998 0.951 4.060 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.239 1.569 5.050 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.885 1.828 4.827 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.206 -1.734 -2.464 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -0.811 -2.228 -1.068 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -0.333 -3.608 -1.174 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 0.384 -3.649 -1.902 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 0.268 -4.089 0.074 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 1.646 -3.512 0.316 0.00 0.00 -0.034 A ATOM 45 C LIG 1 2.745 -3.963 -0.431 0.00 0.00 +0.005 A ATOM 46 C LIG 1 4.011 -3.401 -0.245 0.00 0.00 +0.003 A ATOM 47 C LIG 1 4.201 -2.385 0.702 0.00 0.00 -0.050 A ATOM 48 C LIG 1 5.552 -1.761 0.892 0.00 0.00 +0.044 C ATOM 49 C LIG 1 3.103 -1.925 1.436 0.00 0.00 +0.003 A ATOM 50 C LIG 1 1.839 -2.485 1.253 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13