REMARK Name = BDB010698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.680 -0.489 0.125 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.425 -0.044 -0.256 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.510 -0.884 0.316 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.251 -1.703 1.136 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.259 -2.634 1.954 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.591 -2.672 1.907 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.421 -1.934 1.129 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.898 -1.026 0.281 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.582 -1.450 1.011 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 8.003 -0.427 -1.115 0.00 0.00 +0.109 C ATOM 11 C LIG 1 6.792 -0.980 -1.822 0.00 0.00 +0.213 C ATOM 12 N LIG 1 5.551 -0.671 -1.286 0.00 0.00 -0.296 N ATOM 13 C LIG 1 4.341 -1.134 -1.986 0.00 0.00 +0.090 C ATOM 14 C LIG 1 4.004 -2.581 -1.614 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.146 -0.179 -1.766 0.00 0.00 +0.130 C ATOM 16 N LIG 1 2.832 0.082 -0.337 0.00 0.00 -0.295 N ATOM 17 C LIG 1 4.002 -0.013 0.588 0.00 0.00 +0.090 C ATOM 18 C LIG 1 3.850 1.016 1.712 0.00 0.00 +0.029 C ATOM 19 C LIG 1 5.342 0.229 -0.145 0.00 0.00 +0.130 C ATOM 20 O LIG 1 6.925 -1.674 -2.830 0.00 0.00 -0.276 OA ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 -2.264 -3.629 2.815 0.00 0.00 +0.220 A ATOM 22 N LIG 1 -3.605 -3.637 2.880 0.00 0.00 -0.269 N ATOM 23 H LIG 1 -4.239 -3.043 2.376 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -3.949 -4.579 3.766 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -5.088 -4.874 4.091 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -2.803 -5.160 4.249 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -1.711 -4.500 3.595 0.00 0.00 -0.051 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 N LIG 1 -2.707 -0.281 -0.557 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.233 -0.017 -1.411 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.123 -0.585 -0.797 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -4.978 -0.372 0.448 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.333 -1.928 -1.504 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -4.528 -3.271 -0.738 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.473 -3.698 -1.880 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -5.738 -2.197 -2.121 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 0.153 1.169 -1.008 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -0.464 2.308 -0.173 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -0.932 3.436 -1.106 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.514 4.614 -0.328 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.520 5.154 0.706 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -1.139 6.301 1.502 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -0.053 4.035 1.643 0.00 0.00 +0.003 C ATOM 43 C LIG 1 0.527 2.852 0.869 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 7