REMARK Name = BDB063627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.840 -0.724 -1.603 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.180 -0.090 -2.318 0.00 0.00 +0.121 A ATOM 3 N LIG 1 1.247 -0.710 -2.884 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.299 -2.064 -2.742 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.342 -2.804 -2.065 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.734 -2.121 -1.497 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.346 1.944 0.639 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.219 1.281 0.079 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.982 1.956 0.029 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -1.861 1.312 -0.517 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -1.970 0.011 -1.007 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.140 -0.664 -0.954 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -2.884 3.266 0.528 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -3.994 3.913 1.067 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.218 -0.025 -0.433 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -5.219 3.257 1.122 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -6.482 0.649 6.091 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -7.894 0.496 5.584 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -8.100 0.665 4.220 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -7.077 1.268 3.343 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -7.396 1.016 1.912 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -6.652 1.297 0.739 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.314 0.891 -0.354 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -8.468 0.358 0.105 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -8.558 0.422 1.464 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.639 -0.056 2.363 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -9.493 0.648 3.728 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -8.803 0.220 6.368 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -9.412 -0.159 -0.879 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -9.833 -1.610 -0.631 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -10.821 -2.047 -1.702 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -11.940 -1.163 -1.729 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -11.574 0.169 -2.089 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -10.625 0.758 -1.056 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.471 -2.751 -3.374 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.324 -1.906 -4.052 0.00 0.00 -0.310 N ATOM 37 H LIG 1 3.070 -0.920 -4.050 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 2.644 -3.960 -3.278 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.500 -2.359 -4.758 0.00 0.00 +0.106 C BRANCH 39 40 ATOM 40 C LIG 1 5.775 -2.225 -3.930 0.00 0.00 +0.037 C BRANCH 40 41 ATOM 41 C LIG 1 5.835 -3.217 -2.768 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 N LIG 1 7.146 -3.183 -2.119 0.00 0.00 -0.344 N ATOM 43 H LIG 1 7.890 -3.535 -2.715 0.00 0.00 +0.146 HD BRANCH 42 44 ATOM 44 C LIG 1 7.548 -2.124 -1.304 0.00 0.00 +0.027 A ATOM 45 C LIG 1 8.918 -2.013 -0.994 0.00 0.00 +0.028 A ATOM 46 C LIG 1 9.348 -1.010 -0.140 0.00 0.00 -0.016 A ATOM 47 C LIG 1 10.719 -0.699 0.351 0.00 0.00 +0.144 C ATOM 48 N LIG 1 10.522 0.534 1.116 0.00 0.00 -0.282 N ATOM 49 C LIG 1 9.165 0.794 1.292 0.00 0.00 +0.248 C ATOM 50 O LIG 1 8.638 1.617 2.015 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.431 -0.140 0.433 0.00 0.00 +0.042 A ATOM 52 C LIG 1 7.077 -0.233 0.195 0.00 0.00 +0.015 A ATOM 53 C LIG 1 6.642 -1.243 -0.673 0.00 0.00 +0.023 A BRANCH 48 54 ATOM 54 C LIG 1 11.559 1.074 2.005 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.968 0.667 1.541 0.00 0.00 +0.240 C ATOM 56 O LIG 1 13.416 -0.469 1.692 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.665 1.589 0.794 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.547 1.273 0.415 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 13.207 2.787 0.309 0.00 0.00 +0.219 C ATOM 60 O LIG 1 13.843 3.404 -0.541 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.870 3.263 0.823 0.00 0.00 +0.098 C ATOM 62 C LIG 1 11.530 2.600 2.149 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 10