REMARK Name = BDB010025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 3.107 -0.973 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.110 1.755 -1.201 0.00 0.00 -0.315 N ATOM 3 C LIG 1 1.463 1.502 -1.115 0.00 0.00 +0.129 A ATOM 4 C LIG 1 2.019 2.742 -0.849 0.00 0.00 +0.184 A ATOM 5 N LIG 1 3.333 2.969 -0.720 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 4.064 1.861 -0.899 0.00 0.00 +0.242 A ATOM 7 N LIG 1 3.609 0.612 -1.160 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.285 0.388 -1.254 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.064 3.710 -0.746 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.294 4.495 1.344 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.449 4.434 0.104 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -2.190 3.817 0.139 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.382 3.778 -1.005 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -1.822 4.395 -2.182 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.068 5.022 -2.220 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.877 5.042 -1.083 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 5.561 1.993 -0.793 0.00 0.00 +0.375 C ATOM 18 O LIG 1 6.384 1.099 -0.911 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 5.977 3.255 -0.537 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 6.952 3.183 -0.499 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.800 -0.893 -1.491 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.935 -1.074 -0.992 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.740 -2.017 -1.398 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.140 -3.171 -2.204 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.005 -2.389 0.068 0.00 0.00 +0.009 C ATOM 26 C LIG 1 1.859 -2.933 0.970 0.00 0.00 +0.005 C ATOM 27 C LIG 1 2.936 -3.748 1.716 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.775 -3.695 0.422 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.928 0.808 -1.591 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.304 -0.183 -0.510 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.224 0.103 0.858 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -1.589 -0.855 1.810 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.064 -2.121 1.437 0.00 0.00 -0.044 A ATOM 34 C LIG 1 -2.153 -2.393 0.065 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -1.791 -1.441 -0.894 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 -2.432 -3.158 2.470 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.451 -2.834 3.540 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -3.802 -3.799 2.448 0.00 0.00 +0.009 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9