REMARK Name = BDB051077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.896 -0.729 -0.695 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.582 -0.376 -0.893 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.189 -0.282 -1.828 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.370 -0.830 0.440 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.685 -1.012 -1.976 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 4.695 0.367 -1.791 0.00 0.00 +0.245 C ATOM 7 N LIG 1 4.108 -0.881 -1.726 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.511 -1.544 -1.074 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 4.096 1.373 -2.155 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 8.323 -0.539 -1.042 0.00 0.00 +0.043 A ATOM 11 C LIG 1 6.989 -0.632 -1.474 0.00 0.00 +0.038 A ATOM 12 C LIG 1 6.109 0.451 -1.336 0.00 0.00 +0.039 A ATOM 13 C LIG 1 6.561 1.649 -0.779 0.00 0.00 +0.013 A ATOM 14 C LIG 1 7.877 1.751 -0.334 0.00 0.00 +0.003 A ATOM 15 C LIG 1 8.744 0.661 -0.457 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 9.149 -1.677 -1.175 0.00 0.00 -0.327 N ATOM 17 H LIG 1 8.986 -2.156 -2.051 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 11.259 -2.685 -1.114 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 10.976 -2.986 -2.048 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 10.345 -1.942 -0.589 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 10.560 -1.471 0.657 0.00 0.00 -0.370 N ATOM 22 H LIG 1 11.365 -1.927 1.073 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 9.743 -1.518 1.254 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -0.312 -0.123 0.233 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -1.744 0.087 -0.283 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.700 0.207 0.706 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -2.402 0.370 1.666 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -1.999 0.116 -1.486 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.080 0.514 0.372 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -5.019 0.260 1.551 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 -6.457 0.541 1.195 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -7.277 -0.481 0.694 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -8.614 -0.232 0.339 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -9.138 1.072 0.487 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -10.474 1.321 0.132 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -11.283 0.297 -0.363 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -10.767 -0.987 -0.510 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.310 2.091 0.983 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -9.441 -1.251 -0.161 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.984 1.830 1.332 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 41 ATOM 41 C LIG 1 0.152 1.082 1.046 0.00 0.00 +0.152 C BRANCH 41 42 ATOM 42 C LIG 1 0.214 0.645 2.475 0.00 0.00 +0.307 C ATOM 43 O LIG 1 -0.715 0.816 3.253 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 1.336 -0.031 2.794 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 1.929 -0.222 2.021 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 24 41 ENDBRANCH 2 24 TORSDOF 14