REMARK Name = BDB050650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.579 0.627 0.088 0.00 0.00 +0.265 C ATOM 2 N LIG 1 0.617 0.391 -0.626 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -0.556 0.773 1.311 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.851 0.841 0.071 0.00 0.00 +0.091 C ATOM 5 C LIG 1 3.145 0.064 -0.243 0.00 0.00 +0.037 C ATOM 6 C LIG 1 4.372 0.893 0.171 0.00 0.00 +0.091 C ATOM 7 C LIG 1 4.413 2.192 -0.656 0.00 0.00 +0.093 C ATOM 8 N LIG 1 3.095 2.704 -1.061 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 3.143 3.712 -1.206 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.057 2.378 -0.082 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 5.664 0.095 -0.017 0.00 0.00 +0.220 C ATOM 12 N LIG 1 6.839 0.609 0.508 0.00 0.00 -0.297 N ATOM 13 C LIG 1 6.961 1.766 1.403 0.00 0.00 +0.136 C ATOM 14 C LIG 1 8.154 1.607 2.352 0.00 0.00 +0.179 C ATOM 15 O LIG 1 9.406 1.456 1.670 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 9.304 0.797 0.399 0.00 0.00 +0.179 C ATOM 17 C LIG 1 8.088 -0.124 0.274 0.00 0.00 +0.136 C ATOM 18 O LIG 1 5.662 -0.972 -0.635 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 19 N LIG 1 -3.014 0.078 -0.297 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -3.948 0.390 -1.270 0.00 0.00 +0.141 A ATOM 21 N LIG 1 -3.485 1.354 -2.044 0.00 0.00 -0.235 NA ATOM 22 C LIG 1 -2.199 1.576 -1.645 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -1.833 0.729 -0.620 0.00 0.00 +0.124 A BRANCH 20 24 ATOM 24 C LIG 1 -5.270 -0.213 -1.423 0.00 0.00 +0.017 A ATOM 25 C LIG 1 -6.411 0.598 -1.379 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -7.683 0.042 -1.531 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.823 -1.328 -1.748 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.692 -2.140 -1.824 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.420 -1.585 -1.669 0.00 0.00 +0.011 A ENDBRANCH 20 24 BRANCH 19 30 ATOM 30 C LIG 1 -3.195 -0.804 0.847 0.00 0.00 +0.124 C BRANCH 30 31 ATOM 31 C LIG 1 -3.568 -0.078 2.143 0.00 0.00 +0.024 C BRANCH 31 32 ATOM 32 C LIG 1 -5.013 0.429 2.225 0.00 0.00 +0.030 C BRANCH 32 33 ATOM 33 C LIG 1 -6.075 -0.668 2.211 0.00 0.00 +0.159 C BRANCH 33 35 ATOM 34 C LIG 1 -6.775 -2.644 3.280 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -5.808 -1.603 3.253 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 19 30 ENDBRANCH 1 23 BRANCH 2 36 ATOM 36 C LIG 1 0.685 0.082 -2.068 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 0.509 -1.407 -2.463 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.920 -1.923 -2.301 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.473 -2.360 -1.761 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11