REMARK Name = BDB034057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.347 -1.899 1.141 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.161 -0.715 0.558 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.441 -1.031 0.176 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.795 -1.974 0.305 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.707 0.426 0.468 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.412 -0.030 -0.249 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.777 -0.463 0.322 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.707 0.557 0.402 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.314 1.484 0.531 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.018 -1.629 0.632 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -7.009 0.355 1.042 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -6.772 0.235 2.569 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -5.861 0.832 3.144 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.677 -0.471 3.307 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -7.420 -0.574 4.283 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -8.146 -1.269 2.902 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -7.865 -0.754 0.407 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -8.020 -0.665 -1.127 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -8.674 0.643 -1.572 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -8.844 -1.853 -1.632 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -3.507 0.058 -1.779 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -2.331 0.768 -2.461 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -2.173 2.255 -2.119 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.367 3.104 -2.559 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -3.140 4.507 -2.236 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -3.896 5.074 -2.620 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -2.283 4.832 -2.683 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.609 -1.863 -0.349 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.070 -1.628 0.901 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.436 -0.794 1.368 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.021 -2.503 -1.220 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 2.970 -1.194 -0.614 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 2.458 1.110 0.235 0.00 0.00 +0.213 C ATOM 34 N LIG 1 2.752 0.249 -0.799 0.00 0.00 -0.304 N ATOM 35 H LIG 1 2.440 0.527 -1.722 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 2.494 0.769 1.414 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 1.691 3.408 0.919 0.00 0.00 +0.013 C ATOM 38 C LIG 1 2.081 2.501 -0.234 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.017 -1.612 0.424 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 5.400 -1.229 -0.002 0.00 0.00 +0.082 A ATOM 41 S LIG 1 6.191 0.123 0.701 0.00 0.00 -0.072 S ATOM 42 C LIG 1 7.588 -0.195 -0.253 0.00 0.00 +0.039 A ATOM 43 C LIG 1 7.346 -1.312 -1.050 0.00 0.00 +0.078 A ATOM 44 C LIG 1 8.363 -1.755 -1.917 0.00 0.00 +0.029 A ATOM 45 C LIG 1 9.588 -1.078 -1.959 0.00 0.00 +0.006 A ATOM 46 C LIG 1 9.827 0.040 -1.151 0.00 0.00 -0.044 A ATOM 47 C LIG 1 8.813 0.495 -0.288 0.00 0.00 +0.021 A ATOM 48 N LIG 1 6.095 -1.890 -0.902 0.00 0.00 -0.244 NA BRANCH 46 49 ATOM 49 C LIG 1 11.174 0.743 -1.223 0.00 0.00 +0.013 C ATOM 50 C LIG 1 11.889 0.738 0.131 0.00 0.00 +0.012 C ATOM 51 C LIG 1 11.032 2.170 -1.759 0.00 0.00 +0.012 C ENDBRANCH 46 49 ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 -0.615 -2.139 2.651 0.00 0.00 +0.015 C ATOM 53 C LIG 1 -0.467 -0.862 3.491 0.00 0.00 +0.010 C BRANCH 52 54 ATOM 54 C LIG 1 -1.988 -2.805 2.881 0.00 0.00 +0.002 C ATOM 55 C LIG 1 -2.182 -3.324 4.300 0.00 0.00 +0.004 C ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 21