REMARK Name = BDB035197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.870 -0.324 -1.550 0.00 0.00 +0.048 A ATOM 2 C LIG 1 2.401 -1.335 -0.705 0.00 0.00 +0.136 A ATOM 3 N LIG 1 1.151 -1.434 -0.172 0.00 0.00 -0.238 NA ATOM 4 C LIG 1 0.256 -0.486 -0.502 0.00 0.00 +0.124 A ATOM 5 C LIG 1 0.607 0.572 -1.325 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.904 0.642 -1.849 0.00 0.00 +0.028 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.757 0.990 -2.544 0.00 0.00 +0.087 C ATOM 8 N LIG 1 4.157 -0.289 -2.076 0.00 0.00 -0.323 N ATOM 9 C LIG 1 5.107 -1.376 -1.763 0.00 0.00 +0.121 C ATOM 10 C LIG 1 6.411 -1.270 -2.584 0.00 0.00 +0.103 C ATOM 11 N LIG 1 7.140 0.013 -2.471 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 6.230 1.099 -2.042 0.00 0.00 +0.106 C BRANCH 7 14 ATOM 13 C LIG 1 5.010 2.468 -4.616 0.00 0.00 +0.006 C ATOM 14 C LIG 1 4.606 1.105 -4.074 0.00 0.00 +0.020 C ENDBRANCH 7 14 BRANCH 11 15 ATOM 15 C LIG 1 8.306 -0.114 -1.576 0.00 0.00 +0.089 C BRANCH 15 16 ATOM 16 C LIG 1 9.218 1.126 -1.569 0.00 0.00 +0.050 C BRANCH 16 17 ATOM 17 C LIG 1 10.425 0.919 -0.684 0.00 0.00 -0.046 A ATOM 18 C LIG 1 11.543 0.224 -1.155 0.00 0.00 +0.005 A ATOM 19 C LIG 1 12.654 0.011 -0.328 0.00 0.00 +0.024 A ATOM 20 C LIG 1 12.686 0.486 0.991 0.00 0.00 +0.038 A ATOM 21 C LIG 1 11.555 1.180 1.452 0.00 0.00 +0.024 A ATOM 22 C LIG 1 10.440 1.393 0.629 0.00 0.00 +0.005 A BRANCH 20 23 ATOM 23 N LIG 1 13.820 0.252 1.845 0.00 0.00 -0.255 N ATOM 24 C LIG 1 15.118 0.121 1.334 0.00 0.00 +0.313 C ATOM 25 O LIG 1 15.454 0.160 0.154 0.00 0.00 -0.252 OA ATOM 26 N LIG 1 16.105 -0.052 2.276 0.00 0.00 -0.240 N ATOM 27 H LIG 1 17.044 -0.101 1.907 0.00 0.00 +0.159 HD ATOM 28 C LIG 1 15.947 -0.477 3.563 0.00 0.00 +0.222 C ATOM 29 O LIG 1 16.906 -0.798 4.261 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 14.532 -0.608 4.032 0.00 0.00 +0.115 C ATOM 31 C LIG 1 13.669 0.391 3.290 0.00 0.00 +0.124 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 8 BRANCH 4 32 ATOM 32 N LIG 1 -1.003 -0.627 0.082 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -0.991 -1.515 0.568 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.268 -0.293 -0.433 0.00 0.00 +0.128 A ATOM 35 N LIG 1 -2.403 0.278 -1.641 0.00 0.00 -0.221 NA ATOM 36 C LIG 1 -3.646 0.581 -2.035 0.00 0.00 +0.223 A ATOM 37 N LIG 1 -4.767 0.389 -1.331 0.00 0.00 -0.235 NA ATOM 38 C LIG 1 -4.617 -0.182 -0.119 0.00 0.00 +0.076 A ATOM 39 C LIG 1 -3.370 -0.526 0.373 0.00 0.00 +0.072 A BRANCH 38 40 ATOM 40 C LIG 1 -5.853 -0.399 0.654 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.071 -1.583 1.381 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -7.236 -1.792 2.145 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -7.386 -3.102 2.874 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -8.231 -0.792 2.185 0.00 0.00 -0.025 A ATOM 45 C LIG 1 -8.019 0.389 1.450 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -6.857 0.576 0.694 0.00 0.00 +0.010 A BRANCH 44 47 ATOM 47 C LIG 1 -9.501 -0.953 3.013 0.00 0.00 +0.101 C ATOM 48 C LIG 1 -9.436 -0.084 4.269 0.00 0.00 +0.033 C BRANCH 47 49 ATOM 49 N LIG 1 -10.685 -0.633 2.240 0.00 0.00 -0.301 N ATOM 50 H LIG 1 -10.971 0.336 2.142 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -11.259 -1.539 1.361 0.00 0.00 +0.302 C ATOM 52 O LIG 1 -10.900 -2.713 1.297 0.00 0.00 -0.265 OA BRANCH 51 53 ATOM 53 C LIG 1 -12.313 -0.957 0.555 0.00 0.00 +0.313 A ATOM 54 O LIG 1 -12.944 -1.711 -0.388 0.00 0.00 -0.328 OA ATOM 55 N LIG 1 -13.909 -0.885 -0.970 0.00 0.00 -0.060 NA ATOM 56 C LIG 1 -13.759 0.280 -0.320 0.00 0.00 +0.178 A ATOM 57 N LIG 1 -12.770 0.280 0.636 0.00 0.00 -0.187 NA BRANCH 56 58 ATOM 58 C LIG 1 -14.639 1.477 -0.590 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -14.162 2.710 0.205 0.00 0.00 +0.019 C ATOM 60 C LIG 1 -16.090 1.167 -0.170 0.00 0.00 +0.019 C ATOM 61 C LIG 1 -14.616 1.839 -2.088 0.00 0.00 +0.019 C ENDBRANCH 56 58 ENDBRANCH 51 53 ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 38 40 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 13