REMARK Name = BDB042933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.373 1.286 -0.345 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.396 1.598 -1.386 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.304 0.549 -1.186 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.646 0.307 -2.368 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.821 0.474 -1.493 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.949 1.034 -0.428 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.032 -0.646 -0.580 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.103 0.006 0.298 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.473 1.880 0.806 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.492 2.065 -0.178 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.632 3.100 -1.042 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.717 3.876 -0.895 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.680 3.715 0.029 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.555 2.697 0.901 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.316 0.875 1.750 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.280 -0.498 2.046 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.435 0.535 2.470 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.673 1.179 3.689 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -6.772 0.803 4.463 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -7.605 -0.226 4.029 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.645 -0.592 4.787 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.366 -0.891 2.832 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.680 -0.928 -0.361 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.990 -1.246 0.814 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.141 -2.132 0.896 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.723 0.121 -0.463 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.124 -0.496 -0.430 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.558 1.015 -1.694 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -5.125 -1.355 -2.254 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -6.400 -1.766 -1.532 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.516 -0.763 -1.040 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.714 -1.834 -2.189 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.650 -2.942 -2.084 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.082 -2.531 -2.245 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.887 -0.335 -0.431 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.838 0.631 0.762 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.235 0.925 1.336 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 5.928 -0.269 1.853 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 5.357 -0.693 3.136 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 7.380 -0.032 2.008 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 8.156 -0.095 0.676 0.00 0.00 +0.086 C ATOM 42 C LIG 1 8.028 -1.465 0.007 0.00 0.00 +0.018 C BRANCH 41 43 ATOM 43 C LIG 1 9.622 0.233 0.949 0.00 0.00 +0.217 C ATOM 44 N LIG 1 9.848 1.568 1.226 0.00 0.00 -0.318 N ATOM 45 H LIG 1 9.130 2.235 0.975 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 11.190 2.064 1.408 0.00 0.00 +0.128 C ATOM 47 O LIG 1 10.517 -0.606 0.945 0.00 0.00 -0.275 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15