REMARK Name = BDB058399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.402 -0.429 -1.688 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.722 -1.695 -1.723 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.697 -1.107 -1.025 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.865 -0.880 -0.040 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.809 -1.622 -2.949 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.836 -2.339 -0.869 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 3.842 -1.324 -0.562 0.00 0.00 -0.299 N ATOM 8 H LIG 1 4.505 -1.145 -1.303 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.603 -0.283 0.309 0.00 0.00 +0.261 C ATOM 10 O LIG 1 2.536 -0.148 0.898 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 4.697 0.655 0.432 0.00 0.00 +0.103 A ATOM 12 N LIG 1 6.018 0.397 0.141 0.00 0.00 -0.351 N ATOM 13 H LIG 1 6.374 -0.496 -0.171 0.00 0.00 +0.166 HD ATOM 14 C LIG 1 6.802 1.503 0.381 0.00 0.00 +0.047 A ATOM 15 C LIG 1 5.961 2.502 0.867 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.511 3.753 1.206 0.00 0.00 +0.030 A ATOM 17 C LIG 1 7.886 3.951 1.042 0.00 0.00 +0.042 A ATOM 18 C LIG 1 8.709 2.937 0.555 0.00 0.00 +0.022 A ATOM 19 CL LIG 1 8.573 5.477 1.452 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 8.180 1.686 0.215 0.00 0.00 +0.027 A ATOM 21 C LIG 1 4.651 1.956 0.909 0.00 0.00 +0.041 A ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 2.311 -3.158 0.326 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 23 C LIG 1 4.487 -3.488 1.648 0.00 0.00 +0.007 C ATOM 24 C LIG 1 3.294 -4.160 0.972 0.00 0.00 -0.015 C ATOM 25 C LIG 1 3.770 -5.234 -0.006 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -1.202 0.395 -0.665 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -2.025 1.358 -1.221 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.183 1.323 -2.222 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.173 0.184 0.545 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.111 1.907 -0.412 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 -4.216 0.824 -0.412 0.00 0.00 +0.238 C ATOM 32 N LIG 1 -4.962 0.806 0.752 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -4.539 1.242 1.565 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -4.366 0.079 -1.385 0.00 0.00 -0.273 OA BRANCH 32 35 ATOM 35 C LIG 1 -6.128 0.055 1.004 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -6.589 0.010 2.326 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -7.750 -0.697 2.652 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.463 -1.360 1.658 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.017 -1.314 0.339 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.855 -0.607 0.012 0.00 0.00 +0.023 A ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 41 ATOM 41 C LIG 1 -3.615 3.215 -1.027 0.00 0.00 +0.043 C BRANCH 41 42 ATOM 42 C LIG 1 -4.658 3.937 -0.170 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 C LIG 1 -5.029 5.275 -0.767 0.00 0.00 +0.305 C ATOM 44 O LIG 1 -4.530 5.756 -1.771 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.992 5.908 -0.061 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -6.318 5.417 0.717 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 30 41 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -1.339 -1.370 -2.453 0.00 0.00 +0.152 C BRANCH 47 48 ATOM 48 C LIG 1 -1.900 -2.465 -1.582 0.00 0.00 +0.307 C ATOM 49 O LIG 1 -1.269 -3.462 -1.258 0.00 0.00 -0.251 OA BRANCH 48 50 ATOM 50 O LIG 1 -3.179 -2.280 -1.196 0.00 0.00 -0.481 OA ATOM 51 H LIG 1 -3.626 -1.446 -1.478 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17