REMARK Name = BDB039520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.998 2.873 -0.185 0.00 0.00 -0.281 NA ATOM 2 H LIG 1 -1.062 3.195 -0.465 0.00 0.00 +0.188 HD ATOM 3 C LIG 1 -1.828 1.618 0.063 0.00 0.00 +0.155 C ATOM 4 C LIG 1 -2.886 0.648 0.504 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -4.124 1.132 0.731 0.00 0.00 +0.079 C ATOM 6 C LIG 1 -2.508 -0.758 0.647 0.00 0.00 -0.019 C ATOM 7 C LIG 1 -1.234 -1.119 0.422 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.265 -0.071 0.019 0.00 0.00 +0.074 C ATOM 9 N LIG 1 -0.549 1.183 -0.121 0.00 0.00 -0.228 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.143 -0.513 -0.208 0.00 0.00 +0.001 A ATOM 11 C LIG 1 2.179 0.359 0.172 0.00 0.00 +0.016 A ATOM 12 C LIG 1 3.488 -0.041 -0.040 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.763 0.680 0.244 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.773 -0.302 -0.135 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.213 -1.424 -0.728 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.784 -2.368 -1.239 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.757 -1.275 -0.626 0.00 0.00 +0.042 A ATOM 18 C LIG 1 2.763 -2.145 -1.031 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.438 -1.752 -0.821 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 7.188 0.018 -0.281 0.00 0.00 +0.163 C ATOM 21 C LIG 1 7.451 0.959 -1.470 0.00 0.00 +0.240 C ATOM 22 O LIG 1 6.622 1.233 -2.335 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.711 1.510 -1.516 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.871 2.140 -2.291 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.542 1.704 -0.441 0.00 0.00 +0.219 C ATOM 26 O LIG 1 10.463 2.513 -0.490 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 9.273 0.858 0.782 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.781 0.637 0.981 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 8 10 BRANCH 5 29 ATOM 29 N LIG 1 -4.567 2.441 0.663 0.00 0.00 -0.342 N ATOM 30 H LIG 1 -3.846 3.051 0.244 0.00 0.00 +0.146 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.921 2.809 0.361 0.00 0.00 +0.121 C ATOM 32 C LIG 1 -6.917 2.595 1.508 0.00 0.00 +0.184 C ATOM 33 O LIG 1 -7.382 3.969 1.404 0.00 0.00 -0.376 OA ATOM 34 C LIG 1 -6.221 4.296 0.592 0.00 0.00 +0.184 C ENDBRANCH 29 31 ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 -3.516 -1.796 1.103 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 N LIG 1 -4.575 -2.050 0.125 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -4.107 -2.705 -1.098 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -5.394 -3.207 -1.739 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -6.393 -3.326 -0.593 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -5.614 -2.936 0.653 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 6