REMARK Name = BDB019840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.245 -1.595 0.490 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.373 -0.206 0.609 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.537 0.363 1.148 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.556 -0.495 1.593 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.458 -1.889 1.454 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.294 -2.430 0.892 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.677 1.824 1.238 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -2.616 2.559 0.513 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -3.554 1.932 -0.486 0.00 0.00 +0.039 C ATOM 10 C LIG 1 -4.672 2.863 -0.954 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -4.124 4.246 -1.273 0.00 0.00 +0.006 C ATOM 12 C LIG 1 -3.515 4.864 -0.019 0.00 0.00 +0.056 C ATOM 13 C LIG 1 -2.565 3.937 0.695 0.00 0.00 +0.048 A ATOM 14 N LIG 1 -1.697 4.533 1.540 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -0.847 3.728 2.188 0.00 0.00 +0.222 A ATOM 16 N LIG 1 -0.782 2.398 2.073 0.00 0.00 -0.235 NA ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.150 -1.554 0.110 0.00 0.00 -0.304 N ATOM 18 H LIG 1 2.179 -0.790 0.769 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.966 -2.217 -0.108 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.864 -3.266 -0.733 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.415 -2.052 -0.387 0.00 0.00 +0.107 C BRANCH 21 24 ATOM 22 C LIG 1 5.729 0.974 0.140 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.879 -0.106 0.399 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.361 -0.891 -0.642 0.00 0.00 -0.020 A ATOM 25 C LIG 1 4.708 -0.553 -1.957 0.00 0.00 +0.051 A ATOM 26 C LIG 1 5.550 0.529 -2.232 0.00 0.00 +0.124 A ATOM 27 C LIG 1 6.064 1.289 -1.179 0.00 0.00 +0.091 A BRANCH 22 29 ATOM 28 C LIG 1 7.058 2.715 1.070 0.00 0.00 +0.277 C ATOM 29 O LIG 1 6.149 1.639 1.259 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 O LIG 1 5.783 0.739 -3.564 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 6.609 1.842 -3.913 0.00 0.00 +0.277 C ENDBRANCH 26 30 ENDBRANCH 21 24 BRANCH 21 32 ATOM 32 C LIG 1 4.007 -3.024 0.608 0.00 0.00 +0.014 C ATOM 33 C LIG 1 5.100 -3.978 0.189 0.00 0.00 +0.006 C ATOM 34 C LIG 1 3.727 -4.504 0.494 0.00 0.00 +0.006 C ENDBRANCH 21 32 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 35 ATOM 35 C LIG 1 -3.614 -2.783 1.847 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 -4.679 -2.705 0.867 0.00 0.00 -0.313 N ATOM 37 C LIG 1 -5.766 -1.821 0.910 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -6.145 -1.021 1.842 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 -5.534 -1.118 2.651 0.00 0.00 +0.190 HD ATOM 40 N LIG 1 -6.388 -1.981 -0.331 0.00 0.00 -0.320 N ATOM 41 C LIG 1 -7.519 -1.196 -0.754 0.00 0.00 +0.152 C ATOM 42 C LIG 1 -5.687 -2.894 -1.101 0.00 0.00 +0.106 A ATOM 43 C LIG 1 -4.650 -3.335 -0.376 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9