REMARK Name = BDB005096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.696 -0.672 2.102 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -2.386 0.026 2.368 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.282 -1.506 1.121 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.753 -0.928 -0.077 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.352 -1.798 -1.006 0.00 0.00 +0.088 A ATOM 6 C LIG 1 -3.850 -1.232 -2.198 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -3.748 0.151 -2.454 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.138 1.007 -1.543 0.00 0.00 -0.046 A ATOM 9 N LIG 1 -3.436 -3.122 -0.745 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -2.935 -3.566 0.414 0.00 0.00 +0.223 A ATOM 11 C LIG 1 -2.639 0.456 -0.364 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.374 -2.821 1.363 0.00 0.00 -0.220 NA BRANCH 6 13 ATOM 13 C LIG 1 -4.519 -2.036 -3.270 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -4.969 -1.507 -4.282 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 -4.624 -3.384 -3.104 0.00 0.00 -0.325 N ATOM 16 H LIG 1 -4.262 -3.836 -2.269 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -5.074 -3.935 -3.821 0.00 0.00 +0.145 HD ENDBRANCH 6 13 BRANCH 8 18 ATOM 18 C LIG 1 -3.044 2.487 -1.813 0.00 0.00 +0.035 C BRANCH 18 19 ATOM 19 C LIG 1 -4.354 3.240 -1.553 0.00 0.00 +0.007 C BRANCH 19 20 ATOM 20 C LIG 1 -4.854 3.203 -0.107 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 -3.921 3.887 0.884 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 O LIG 1 -4.436 3.748 2.201 0.00 0.00 -0.395 OA ATOM 23 H LIG 1 -5.306 4.184 2.223 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -1.163 -1.343 3.288 0.00 0.00 +0.138 C BRANCH 24 27 ATOM 25 C LIG 1 2.471 -1.829 2.159 0.00 0.00 +0.034 A ATOM 26 C LIG 1 1.205 -1.264 2.368 0.00 0.00 +0.028 A ATOM 27 C LIG 1 0.190 -1.972 3.034 0.00 0.00 -0.029 A ATOM 28 C LIG 1 0.466 -3.261 3.504 0.00 0.00 +0.005 A ATOM 29 C LIG 1 1.722 -3.830 3.301 0.00 0.00 +0.002 A ATOM 30 C LIG 1 2.720 -3.118 2.630 0.00 0.00 +0.023 A BRANCH 25 32 ATOM 31 C LIG 1 4.741 -1.358 1.212 0.00 0.00 +0.248 C ATOM 32 N LIG 1 3.415 -1.050 1.458 0.00 0.00 -0.281 N ATOM 33 H LIG 1 3.091 -0.141 1.158 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 5.366 -2.323 1.634 0.00 0.00 -0.270 OA BRANCH 31 38 ATOM 35 C LIG 1 6.887 1.497 -1.177 0.00 0.00 +0.120 A ATOM 36 C LIG 1 5.555 1.206 -1.479 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.844 0.277 -0.709 0.00 0.00 +0.016 A ATOM 38 C LIG 1 5.464 -0.361 0.374 0.00 0.00 +0.037 A ATOM 39 C LIG 1 6.803 -0.085 0.664 0.00 0.00 +0.016 A ATOM 40 C LIG 1 7.505 0.846 -0.105 0.00 0.00 +0.046 A BRANCH 35 42 ATOM 41 C LIG 1 7.125 3.038 -2.973 0.00 0.00 +0.277 C ATOM 42 O LIG 1 7.688 2.380 -1.845 0.00 0.00 -0.495 OA ENDBRANCH 35 42 ENDBRANCH 31 38 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 12