REMARK Name = BDB039518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.945 2.644 -0.423 0.00 0.00 -0.281 NA ATOM 2 H LIG 1 -1.011 3.063 -0.334 0.00 0.00 +0.188 HD ATOM 3 C LIG 1 -1.702 1.395 -0.636 0.00 0.00 +0.155 C ATOM 4 C LIG 1 -2.720 0.313 -0.851 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -4.011 0.681 -0.978 0.00 0.00 +0.079 C ATOM 6 C LIG 1 -2.247 -1.071 -0.883 0.00 0.00 -0.019 C ATOM 7 C LIG 1 -0.926 -1.310 -0.844 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.003 -0.153 -0.763 0.00 0.00 +0.074 C ATOM 9 N LIG 1 -0.374 1.082 -0.653 0.00 0.00 -0.228 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.458 -0.459 -0.778 0.00 0.00 +0.001 A ATOM 11 C LIG 1 2.311 0.342 0.003 0.00 0.00 +0.016 A ATOM 12 C LIG 1 3.668 0.067 -0.009 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.787 0.757 0.699 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.941 -0.057 0.334 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.620 -1.028 -0.604 0.00 0.00 +0.248 C ATOM 16 O LIG 1 6.369 -1.793 -1.179 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 4.166 -0.975 -0.787 0.00 0.00 +0.042 A ATOM 18 C LIG 1 3.359 -1.767 -1.582 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.986 -1.499 -1.577 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 7.320 0.353 0.573 0.00 0.00 +0.163 C ATOM 21 C LIG 1 7.723 1.565 -0.285 0.00 0.00 +0.240 C ATOM 22 O LIG 1 7.061 2.002 -1.224 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.908 2.167 0.070 0.00 0.00 -0.255 N ATOM 24 H LIG 1 9.158 2.973 -0.489 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 9.486 2.132 1.313 0.00 0.00 +0.219 C ATOM 26 O LIG 1 10.317 2.970 1.650 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 9.061 1.004 2.224 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.588 0.674 2.041 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 8 10 BRANCH 5 29 ATOM 29 N LIG 1 -4.555 1.952 -0.988 0.00 0.00 -0.346 N ATOM 30 H LIG 1 -3.854 2.654 -0.699 0.00 0.00 +0.146 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.896 2.245 -0.598 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -6.956 1.782 -1.625 0.00 0.00 +0.022 C ATOM 33 C LIG 1 -7.679 3.120 -1.366 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -6.308 3.694 -0.951 0.00 0.00 +0.022 C ENDBRANCH 29 31 ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 -3.221 -2.228 -0.988 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 N LIG 1 -4.072 -2.385 0.192 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -3.349 -2.806 1.393 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -4.460 -3.271 2.324 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -5.626 -3.630 1.409 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -5.107 -3.401 -0.001 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 6