REMARK Name = BDB044689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.054 0.066 1.206 0.00 0.00 +0.242 C ATOM 2 N LIG 1 1.037 -0.376 0.476 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.848 -0.793 -0.428 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.010 0.252 2.419 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.307 -0.718 1.135 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.244 -2.076 1.869 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.294 -3.355 1.007 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.407 -4.595 1.909 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.631 -5.875 1.099 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.018 -5.826 -0.301 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.779 -4.945 -0.337 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.089 -3.498 0.059 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 3.471 -0.555 0.116 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 3.367 0.749 -0.480 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 2.425 1.004 -0.409 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 4.859 -0.720 0.761 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 6.113 -0.484 -0.123 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 6.590 0.971 -0.054 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.722 1.906 -0.546 0.00 0.00 -0.314 N ATOM 20 H LIG 1 4.771 1.605 -0.763 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 7.704 1.258 0.380 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 6.051 3.314 -0.614 0.00 0.00 +0.123 C BRANCH 22 23 ATOM 23 C LIG 1 6.875 3.658 -1.856 0.00 0.00 +0.124 C BRANCH 23 24 ATOM 24 N LIG 1 7.087 5.088 -1.999 0.00 0.00 -0.298 N ATOM 25 H LIG 1 6.285 5.685 -1.855 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 7.905 5.542 -2.993 0.00 0.00 +0.297 C ATOM 27 O LIG 1 8.556 4.856 -3.763 0.00 0.00 -0.253 OA ATOM 28 N LIG 1 7.920 6.898 -3.052 0.00 0.00 -0.313 N ATOM 29 H LIG 1 7.939 7.364 -2.156 0.00 0.00 +0.146 HD ATOM 30 H LIG 1 8.625 7.237 -3.697 0.00 0.00 +0.146 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 6.027 -1.012 -1.579 0.00 0.00 -0.005 C ATOM 32 C LIG 1 5.835 -2.534 -1.609 0.00 0.00 +0.008 C ATOM 33 C LIG 1 7.291 -0.677 -2.387 0.00 0.00 +0.008 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.327 0.308 0.358 0.00 0.00 +0.205 C BRANCH 34 35 ATOM 35 O LIG 1 -2.480 0.597 1.148 0.00 0.00 -0.355 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.107 -0.583 1.668 0.00 0.00 +0.209 C BRANCH 36 37 ATOM 37 C LIG 1 -3.994 -1.255 0.592 0.00 0.00 +0.245 C ATOM 38 N LIG 1 -5.087 -0.584 0.053 0.00 0.00 -0.299 N ATOM 39 C LIG 1 -5.919 -1.321 -0.897 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -7.209 -0.588 -1.230 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -6.922 0.805 -1.798 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -5.750 1.500 -1.086 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.411 0.832 0.243 0.00 0.00 +0.110 C ATOM 44 O LIG 1 -3.688 -2.385 0.192 0.00 0.00 -0.273 OA BRANCH 41 45 ATOM 45 O LIG 1 -8.120 1.574 -1.653 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 -8.227 2.624 -2.610 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 -9.380 3.422 -2.373 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 -9.300 4.115 -1.136 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -3.875 -0.233 2.950 0.00 0.00 +0.076 C BRANCH 49 50 ATOM 50 C LIG 1 -4.279 -1.452 3.745 0.00 0.00 -0.044 A ATOM 51 C LIG 1 -5.521 -2.064 3.534 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -5.877 -3.207 4.252 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.995 -3.746 5.186 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -3.756 -3.146 5.403 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -3.397 -2.006 4.683 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 -1.117 1.477 -0.618 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 C LIG 1 -0.908 2.828 0.081 0.00 0.00 +0.003 C BRANCH 57 59 ATOM 58 C LIG 1 -1.838 4.306 -1.780 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -0.644 3.974 -0.899 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 24