REMARK Name = BDB053521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.261 -0.535 0.539 0.00 0.00 +0.120 A ATOM 2 N LIG 1 0.550 -0.134 -0.736 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -0.092 -0.139 -1.522 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 1.804 0.321 -0.896 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 2.358 0.207 0.323 0.00 0.00 +0.094 A ATOM 6 C LIG 1 1.417 -0.326 1.251 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.749 0.602 0.569 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.648 0.720 -0.502 0.00 0.00 +0.034 A ATOM 9 C LIG 1 5.970 1.105 -0.278 0.00 0.00 +0.049 A ATOM 10 C LIG 1 6.418 1.362 1.015 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.536 1.248 2.088 0.00 0.00 +0.002 A ATOM 12 C LIG 1 4.208 0.872 1.867 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 6.873 1.179 -1.376 0.00 0.00 -0.216 N ATOM 14 H LIG 1 6.499 1.536 -2.256 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 7.872 -0.155 -1.673 0.00 0.00 +0.072 S ATOM 16 O LIG 1 8.372 0.012 -3.022 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.194 -1.369 -1.273 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 9.238 0.128 -0.575 0.00 0.00 +0.108 A ATOM 19 C LIG 1 10.143 1.154 -0.862 0.00 0.00 +0.029 A ATOM 20 C LIG 1 11.222 1.375 -0.006 0.00 0.00 +0.002 A ATOM 21 C LIG 1 11.396 0.570 1.121 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.495 -0.461 1.397 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.413 -0.689 0.546 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 24 ATOM 24 N LIG 1 -0.945 -1.032 0.907 0.00 0.00 -0.285 N ATOM 25 H LIG 1 -1.134 -1.144 1.897 0.00 0.00 +0.155 HD BRANCH 24 29 ATOM 26 C LIG 1 -3.268 0.084 -3.175 0.00 0.00 +0.088 C ATOM 27 C LIG 1 -3.250 -0.561 -1.825 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -2.120 -0.468 -1.106 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -2.121 -1.032 0.117 0.00 0.00 +0.129 A ATOM 30 C LIG 1 -3.236 -1.691 0.601 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -4.364 -1.711 -0.192 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.380 -1.153 -1.407 0.00 0.00 -0.218 NA BRANCH 31 33 ATOM 33 N LIG 1 -5.536 -2.352 0.193 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -6.210 -2.220 -0.559 0.00 0.00 +0.147 HD BRANCH 33 35 ATOM 35 C LIG 1 -6.121 -1.993 1.485 0.00 0.00 +0.118 C BRANCH 35 36 ATOM 36 C LIG 1 -6.819 -0.612 1.502 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 -8.017 -0.561 0.642 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -7.753 -0.001 -0.704 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -8.295 1.424 -0.910 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -9.706 1.533 -0.685 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -10.193 0.600 0.287 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -9.116 0.180 1.298 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 10