REMARK Name = BDB051131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.404 1.170 -0.865 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.852 0.918 -0.588 0.00 0.00 +0.262 C ATOM 3 N LIG 1 2.582 0.400 -0.493 0.00 0.00 -0.298 N ATOM 4 H LIG 1 2.433 -0.574 -0.237 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 4.062 2.079 -0.944 0.00 0.00 -0.269 OA BRANCH 2 16 ATOM 6 C LIG 1 7.840 0.974 -2.330 0.00 0.00 +0.113 C ATOM 7 C LIG 1 6.439 0.522 -2.054 0.00 0.00 +0.229 C ATOM 8 N LIG 1 6.173 -0.015 -0.768 0.00 0.00 -0.276 N ATOM 9 C LIG 1 7.033 -0.711 0.099 0.00 0.00 +0.057 A ATOM 10 C LIG 1 6.227 -1.300 1.091 0.00 0.00 +0.001 A ATOM 11 C LIG 1 6.811 -2.123 2.074 0.00 0.00 +0.010 A ATOM 12 C LIG 1 8.189 -2.344 2.067 0.00 0.00 +0.001 A ATOM 13 C LIG 1 8.987 -1.753 1.093 0.00 0.00 +0.002 A ATOM 14 C LIG 1 4.898 -0.869 0.884 0.00 0.00 +0.041 A ATOM 15 C LIG 1 8.427 -0.949 0.090 0.00 0.00 +0.027 A ATOM 16 C LIG 1 4.905 0.017 -0.176 0.00 0.00 +0.112 A ATOM 17 O LIG 1 5.534 0.567 -2.892 0.00 0.00 -0.273 OA ENDBRANCH 2 16 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.186 0.599 -0.106 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -0.964 1.370 -0.173 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -0.901 2.293 -0.586 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.251 -0.448 0.543 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.111 1.125 0.729 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 C LIG 1 -3.358 0.664 -0.067 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 O LIG 1 -3.704 1.654 -1.048 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -2.976 1.671 -1.694 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.141 -0.689 -0.767 0.00 0.00 +0.064 C BRANCH 26 27 ATOM 27 C LIG 1 -4.474 -1.351 -1.163 0.00 0.00 +0.120 C BRANCH 27 28 ATOM 28 C LIG 1 -4.272 -2.585 -2.084 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -3.332 -3.634 -1.481 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -5.602 -3.253 -2.442 0.00 0.00 +0.010 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.138 -1.722 0.046 0.00 0.00 -0.391 OA ATOM 32 H LIG 1 -6.015 -2.069 -0.182 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 -2.339 2.414 1.550 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -3.318 2.394 2.745 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.342 1.084 3.555 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.515 0.992 4.540 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.124 2.348 4.869 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.586 3.104 3.624 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.746 2.813 2.375 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 1.195 1.233 -2.389 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 1.317 -0.095 -3.062 0.00 0.00 +0.038 A ATOM 42 N LIG 1 2.446 -0.491 -3.742 0.00 0.00 -0.348 N ATOM 43 H LIG 1 3.308 0.042 -3.857 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 2.207 -1.747 -4.238 0.00 0.00 +0.196 A ATOM 45 N LIG 1 0.997 -2.169 -3.936 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 0.460 -1.176 -3.143 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 14