REMARK Name = BDB022705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.105 1.256 1.891 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.880 2.149 1.467 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.396 0.848 1.631 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -2.867 -0.457 1.882 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.169 -0.795 1.606 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -4.301 -2.128 1.943 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.010 -2.491 2.404 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -5.023 0.130 1.097 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -4.524 1.311 0.883 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -2.136 -1.482 2.375 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.232 1.714 1.124 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.528 -2.980 1.824 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.433 -3.925 0.624 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.811 -3.768 3.105 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -5.257 2.330 0.370 0.00 0.00 -0.462 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.652 2.091 0.123 0.00 0.00 +0.232 C BRANCH 16 17 ATOM 17 C LIG 1 -6.848 1.468 -1.257 0.00 0.00 +0.042 C BRANCH 17 18 ATOM 18 C LIG 1 -8.326 1.195 -1.537 0.00 0.00 +0.018 C BRANCH 18 19 ATOM 19 C LIG 1 -8.588 0.633 -2.936 0.00 0.00 +0.078 C BRANCH 19 20 ATOM 20 N LIG 1 -7.998 -0.685 -3.141 0.00 0.00 -0.330 NA ATOM 21 H LIG 1 -6.981 -0.619 -3.111 0.00 0.00 +0.118 HD ATOM 22 H LIG 1 -8.260 -1.303 -2.373 0.00 0.00 +0.118 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.030 0.396 2.140 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.439 1.987 1.446 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.285 1.210 1.312 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.276 1.242 2.290 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.432 2.075 3.406 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.575 2.856 3.545 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.573 2.810 2.571 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.597 1.277 -0.666 0.00 0.00 +0.220 C ATOM 31 N LIG 1 4.502 1.992 0.518 0.00 0.00 -0.285 N ATOM 32 H LIG 1 5.279 2.598 0.749 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 3.744 0.530 -1.130 0.00 0.00 -0.275 OA BRANCH 30 38 ATOM 34 C LIG 1 8.491 -1.709 -2.864 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.755 -0.631 -2.391 0.00 0.00 -0.298 N ATOM 36 C LIG 1 6.383 -0.483 -2.877 0.00 0.00 +0.109 C ATOM 37 C LIG 1 5.924 0.968 -2.806 0.00 0.00 +0.032 C ATOM 38 C LIG 1 5.945 1.496 -1.364 0.00 0.00 +0.078 C ATOM 39 C LIG 1 7.062 0.851 -0.525 0.00 0.00 +0.032 C ATOM 40 C LIG 1 8.210 0.316 -1.375 0.00 0.00 +0.109 C ATOM 41 O LIG 1 8.015 -2.585 -3.583 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 10.600 -2.919 -2.521 0.00 0.00 +0.013 C ATOM 43 C LIG 1 9.930 -1.759 -2.481 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 38 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 13