REMARK Name = BDB054259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.390 -0.924 -1.459 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.295 -0.848 -0.483 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.185 -1.616 0.166 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.269 0.358 -0.119 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -0.089 1.420 -0.618 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 1.385 0.236 0.912 0.00 0.00 +0.089 C ATOM 7 C LIG 1 1.654 1.584 1.581 0.00 0.00 +0.019 C BRANCH 6 8 ATOM 8 C LIG 1 2.630 -0.315 0.207 0.00 0.00 +0.116 C BRANCH 8 9 ATOM 9 N LIG 1 3.678 -0.692 1.145 0.00 0.00 -0.313 N ATOM 10 H LIG 1 3.468 -1.408 1.835 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 4.894 -0.108 1.363 0.00 0.00 +0.234 C ATOM 12 O LIG 1 5.562 -0.511 2.320 0.00 0.00 -0.274 OA BRANCH 11 13 ATOM 13 C LIG 1 5.411 0.987 0.412 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 N LIG 1 6.500 1.693 1.082 0.00 0.00 -0.304 N ATOM 15 H LIG 1 7.031 1.155 1.761 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.947 2.920 0.667 0.00 0.00 +0.214 C ATOM 17 O LIG 1 6.434 3.547 -0.253 0.00 0.00 -0.276 OA BRANCH 16 18 ATOM 18 C LIG 1 8.153 3.428 1.424 0.00 0.00 +0.097 C BRANCH 18 19 ATOM 19 C LIG 1 9.433 2.781 0.896 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 10.667 3.321 1.628 0.00 0.00 +0.084 C BRANCH 20 21 ATOM 21 N LIG 1 11.972 2.814 1.181 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 12.119 1.372 1.367 0.00 0.00 +0.104 C ATOM 23 C LIG 1 12.295 3.203 -0.188 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 24 ATOM 24 C LIG 1 5.815 0.412 -0.962 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 7.149 -0.305 -1.006 0.00 0.00 -0.045 A ATOM 26 C LIG 1 7.312 -1.577 -0.440 0.00 0.00 +0.004 A ATOM 27 C LIG 1 8.554 -2.216 -0.482 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.642 -1.595 -1.092 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.491 -0.335 -1.666 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.251 0.306 -1.625 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -2.769 -0.572 -0.819 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 -2.719 0.682 -0.128 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -1.972 1.211 -0.485 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -3.880 -0.478 -1.866 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 -5.693 -1.034 -0.307 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -4.987 -1.362 0.342 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -5.266 -0.200 -1.315 0.00 0.00 +0.216 C ATOM 38 O LIG 1 -5.998 0.650 -1.821 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -7.003 -0.821 0.314 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 -6.729 0.107 1.518 0.00 0.00 +0.234 C ATOM 41 N LIG 1 -7.403 1.289 1.635 0.00 0.00 -0.310 N ATOM 42 H LIG 1 -7.061 1.849 2.408 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -5.903 -0.197 2.382 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 -8.113 1.967 0.567 0.00 0.00 +0.144 C BRANCH 44 45 ATOM 45 C LIG 1 -8.700 3.262 1.021 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -8.159 4.509 0.752 0.00 0.00 +0.124 A ATOM 47 N LIG 1 -8.731 5.643 1.182 0.00 0.00 -0.218 NA ATOM 48 C LIG 1 -9.856 5.543 1.910 0.00 0.00 +0.128 A ATOM 49 C LIG 1 -10.500 6.817 2.364 0.00 0.00 +0.088 C ATOM 50 N LIG 1 -10.454 4.386 2.232 0.00 0.00 -0.240 NA ATOM 51 C LIG 1 -9.857 3.271 1.780 0.00 0.00 +0.121 A BRANCH 46 52 ATOM 52 N LIG 1 -6.987 4.664 0.007 0.00 0.00 -0.343 N ATOM 53 H LIG 1 -6.211 4.173 0.440 0.00 0.00 +0.144 HD ATOM 54 H LIG 1 -7.103 4.301 -0.935 0.00 0.00 +0.144 HD ENDBRANCH 46 52 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 55 ATOM 55 C LIG 1 -7.617 -2.156 0.797 0.00 0.00 +0.015 C ATOM 56 C LIG 1 -9.007 -1.930 1.408 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 -8.471 -2.854 -1.549 0.00 0.00 +0.004 C ATOM 58 C LIG 1 -7.674 -3.235 -0.308 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 39 55 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 59 ATOM 59 C LIG 1 -1.344 -2.267 -2.226 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 -1.958 -3.518 -1.550 0.00 0.00 -0.009 C ATOM 61 C LIG 1 -1.239 -3.907 -0.245 0.00 0.00 +0.003 C ATOM 62 C LIG 1 -1.464 -5.372 0.110 0.00 0.00 +0.000 C ATOM 63 C LIG 1 -0.881 -6.302 -0.955 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -0.861 -5.681 -2.352 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -2.010 -4.699 -2.549 0.00 0.00 +0.003 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 25