REMARK Name = BDB037834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.308 -2.136 0.696 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.307 -1.192 0.406 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.056 0.148 0.171 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.316 0.781 -0.025 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.292 -0.135 0.081 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.328 0.719 0.169 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.155 -0.128 1.166 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.670 -1.328 0.249 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.003 -1.639 0.877 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.999 -2.374 0.903 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.548 2.221 -0.304 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.844 2.711 -0.431 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.086 4.103 -0.715 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.559 4.371 -0.581 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.211 3.080 -0.166 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.577 5.068 0.322 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.130 1.982 -0.366 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.591 2.990 -0.425 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.399 1.240 -1.617 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -5.639 0.659 -2.594 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.525 -2.511 0.326 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.059 -2.695 1.753 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.298 -3.572 1.735 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.367 -3.014 0.974 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.982 -2.127 -0.077 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.662 -2.523 -0.716 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.580 0.197 1.204 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.213 -0.586 1.085 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.046 1.318 1.840 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.296 2.141 2.354 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.506 1.428 1.912 0.00 0.00 +0.047 A ATOM 32 C LIG 1 5.508 0.940 0.987 0.00 0.00 -0.025 A ATOM 33 C LIG 1 5.281 0.218 -0.314 0.00 0.00 +0.037 C ATOM 34 C LIG 1 6.522 0.252 -1.220 0.00 0.00 +0.008 C ATOM 35 C LIG 1 7.801 -0.112 -0.438 0.00 0.00 -0.009 C ATOM 36 C LIG 1 8.059 0.903 0.696 0.00 0.00 +0.046 C ATOM 37 C LIG 1 9.006 -0.189 -1.372 0.00 0.00 +0.008 C ATOM 38 C LIG 1 6.789 1.230 1.423 0.00 0.00 -0.006 A ATOM 39 S LIG 1 6.811 2.093 2.886 0.00 0.00 -0.101 S ATOM 40 C LIG 1 5.108 2.106 2.960 0.00 0.00 +0.058 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.022 0.833 -1.183 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.056 -0.288 -2.196 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.282 0.966 -2.494 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.356 -4.148 -0.740 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.438 -3.587 0.672 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 7