REMARK Name = BDB055542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.089 -0.820 1.479 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.319 -0.803 1.875 0.00 0.00 -0.308 N ATOM 3 H UNK A 1 -1.534 -0.387 2.776 0.00 0.00 +0.149 HD ATOM 4 C UNK A 1 -2.335 -1.248 1.063 0.00 0.00 +0.236 C ATOM 5 O UNK A 1 -2.145 -1.767 -0.038 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 -3.744 -1.109 1.649 0.00 0.00 +0.184 C BRANCH 6 7 ATOM 7 N UNK A 1 -4.640 -0.678 0.583 0.00 0.00 -0.301 N ATOM 8 H UNK A 1 -4.523 -1.143 -0.312 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -5.849 -0.090 0.872 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -6.174 0.220 2.018 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 -6.712 0.246 -0.357 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N UNK A 1 -8.096 0.325 0.094 0.00 0.00 -0.269 N ATOM 13 H UNK A 1 -8.291 0.889 0.911 0.00 0.00 +0.153 HD ATOM 14 C UNK A 0 -8.946 -0.728 -0.056 0.00 0.00 +0.401 C ATOM 15 O UNK A 0 -8.743 -1.696 -0.770 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O UNK A 0 -10.029 -0.522 0.727 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C UNK A 0 -11.108 -1.492 0.764 0.00 0.00 +0.107 C ATOM 18 C UNK A 0 -10.625 -2.852 1.283 0.00 0.00 +0.055 C ATOM 19 C UNK A 0 -11.792 -1.609 -0.603 0.00 0.00 +0.055 C ATOM 20 C UNK A 0 -12.116 -0.915 1.770 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C UNK A 1 -6.219 1.575 -0.946 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C UNK A 1 -6.777 1.849 -2.323 0.00 0.00 -0.045 A ATOM 23 C UNK A 1 -8.004 2.508 -2.477 0.00 0.00 +0.004 A ATOM 24 C UNK A 1 -8.525 2.744 -3.750 0.00 0.00 +0.000 A ATOM 25 C UNK A 1 -7.828 2.321 -4.881 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 -6.609 1.660 -4.739 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 -6.086 1.423 -3.466 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C UNK A 1 -4.158 -2.463 2.244 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 O UNK A 1 -4.365 -3.457 1.234 0.00 0.00 -0.393 OA ATOM 30 H UNK A 1 -3.601 -3.445 0.628 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C UNK A 1 0.993 -0.740 2.743 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O UNK A 1 0.428 -1.601 3.760 0.00 0.00 -0.389 OA ATOM 33 H UNK A 1 0.249 -2.466 3.347 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C UNK A 1 2.433 -1.206 2.501 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N UNK A 1 4.643 -0.531 1.823 0.00 0.00 -0.304 N ATOM 36 H UNK A 1 4.873 -1.521 1.852 0.00 0.00 +0.149 HD ATOM 37 C UNK A 1 3.382 -0.086 2.134 0.00 0.00 +0.216 C ATOM 38 O UNK A 1 3.070 1.098 2.121 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C UNK A 1 5.727 0.373 1.452 0.00 0.00 +0.156 C ATOM 40 C UNK A 1 6.365 0.992 2.689 0.00 0.00 +0.038 C BRANCH 39 43 ATOM 41 N UNK A 1 7.616 0.284 -0.125 0.00 0.00 -0.308 N ATOM 42 H UNK A 1 7.521 1.302 -0.152 0.00 0.00 +0.149 HD ATOM 43 C UNK A 1 6.764 -0.450 0.667 0.00 0.00 +0.233 C ATOM 44 O UNK A 1 6.833 -1.676 0.771 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C UNK A 1 8.660 -0.323 -0.947 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C UNK A 1 9.754 0.710 -1.350 0.00 0.00 +0.145 C BRANCH 46 47 ATOM 47 O UNK A 1 9.254 1.738 -2.205 0.00 0.00 -0.389 OA ATOM 48 H UNK A 1 8.912 1.327 -3.018 0.00 0.00 +0.210 HD ENDBRANCH 46 47 BRANCH 46 49 ATOM 49 C UNK A 1 10.511 1.343 -0.177 0.00 0.00 +0.153 C BRANCH 49 50 ATOM 50 C UNK A 1 9.748 2.374 0.624 0.00 0.00 +0.309 C ATOM 51 O UNK A 1 8.569 2.675 0.493 0.00 0.00 -0.251 OA BRANCH 50 53 ATOM 52 C UNK A 1 9.976 3.900 2.392 0.00 0.00 +0.280 C ATOM 53 O UNK A 1 10.585 2.912 1.560 0.00 0.00 -0.468 OA ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 45 46 BRANCH 45 54 ATOM 54 C UNK A 1 8.000 -1.009 -2.170 0.00 0.00 +0.028 C BRANCH 54 55 ATOM 55 C UNK A 1 8.950 -1.746 -3.135 0.00 0.00 -0.015 C ATOM 56 C UNK A 1 8.143 -2.369 -4.279 0.00 0.00 +0.007 C ATOM 57 C UNK A 1 9.765 -2.833 -2.431 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 45 54 ENDBRANCH 41 45 ENDBRANCH 39 43 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C UNK A 1 0.411 0.213 0.378 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C UNK A 1 0.214 1.708 0.718 0.00 0.00 -0.015 C ATOM 60 C UNK A 1 -1.257 2.123 0.795 0.00 0.00 +0.007 C ATOM 61 C UNK A 1 0.915 2.561 -0.348 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 27