REMARK Name = BDB033281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.505 0.914 1.293 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.901 0.851 -0.087 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.397 0.856 -0.445 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.201 -0.540 -0.662 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.713 -0.425 -0.873 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.004 0.460 -2.008 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.490 1.815 -1.777 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.030 1.786 -1.601 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.209 1.447 0.972 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.647 1.079 2.473 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.285 1.349 2.383 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.650 2.018 3.373 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.389 2.443 4.408 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.708 2.268 4.562 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.311 1.588 3.571 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.359 0.407 1.523 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.096 -1.621 0.545 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.406 -0.973 1.585 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.820 -1.749 2.595 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.898 -3.144 2.539 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.542 -3.763 1.473 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.593 -5.100 1.419 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.130 -3.016 0.463 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.949 -0.356 -0.580 0.00 0.00 -0.291 N ATOM 25 C LIG 1 -5.633 -0.848 -0.582 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.849 -0.675 -1.516 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.337 0.491 -1.774 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -8.005 1.849 -1.483 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.909 1.588 -2.711 0.00 0.00 +0.252 C ATOM 30 F LIG 1 -8.484 2.140 -3.870 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -10.206 1.939 -2.563 0.00 0.00 -0.206 F ATOM 32 C LIG 1 -8.605 0.080 -2.545 0.00 0.00 +0.098 C ENDBRANCH 24 27 BRANCH 24 34 ATOM 33 C LIG 1 -8.391 -2.084 0.568 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -7.988 -0.614 0.458 0.00 0.00 +0.070 C ATOM 35 C LIG 1 -7.672 -0.003 1.821 0.00 0.00 +0.028 C ENDBRANCH 24 34 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 36 ATOM 36 C LIG 1 3.421 0.440 -2.411 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 C LIG 1 4.489 1.014 -1.441 0.00 0.00 +0.132 C ATOM 38 O LIG 1 4.587 0.232 -0.238 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 5.624 -0.750 -0.271 0.00 0.00 +0.180 C ATOM 40 C LIG 1 6.994 -0.046 -0.250 0.00 0.00 +0.102 C ATOM 41 C LIG 1 6.992 1.197 -1.157 0.00 0.00 +0.025 C ATOM 42 C LIG 1 5.847 1.146 -2.160 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 N LIG 1 7.305 0.420 1.128 0.00 0.00 -0.185 NA ATOM 44 H LIG 1 6.487 0.797 1.615 0.00 0.00 +0.148 HD BRANCH 43 45 ATOM 45 S LIG 1 8.153 -0.634 2.128 0.00 0.00 +0.062 S ATOM 46 O LIG 1 7.656 -1.973 1.905 0.00 0.00 -0.153 OA ATOM 47 O LIG 1 8.206 -0.032 3.439 0.00 0.00 -0.153 OA BRANCH 45 48 ATOM 48 C LIG 1 9.776 -0.667 1.599 0.00 0.00 +0.142 A ATOM 49 C LIG 1 10.525 -1.734 1.153 0.00 0.00 +0.136 A ATOM 50 N LIG 1 11.745 -1.213 0.836 0.00 0.00 -0.273 N ATOM 51 C LIG 1 12.885 -1.925 0.310 0.00 0.00 +0.172 C ATOM 52 N LIG 1 11.830 0.118 1.037 0.00 0.00 -0.178 NA ATOM 53 C LIG 1 10.624 0.445 1.516 0.00 0.00 +0.162 A ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11