REMARK Name = BDB039350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.948 1.793 -4.298 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -1.851 1.042 -3.458 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -1.513 0.520 -2.235 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -2.635 -0.126 -1.725 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.521 -0.741 -0.462 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -1.266 -0.630 0.170 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -0.209 0.056 -0.436 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -3.669 0.026 -2.692 0.00 0.00 +0.029 A ATOM 9 N LIG 1 -0.303 0.635 -1.657 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -3.158 0.749 -3.749 0.00 0.00 +0.088 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.113 0.194 0.218 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.294 0.176 -0.559 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.525 0.306 0.062 0.00 0.00 -0.017 A ATOM 14 C LIG 1 4.895 0.313 -0.533 0.00 0.00 +0.144 C ATOM 15 N LIG 1 5.743 0.511 0.637 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.015 0.556 1.815 0.00 0.00 +0.248 C ATOM 17 O LIG 1 5.438 0.622 2.953 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.600 0.460 1.442 0.00 0.00 +0.042 A ATOM 19 C LIG 1 2.481 0.489 2.248 0.00 0.00 +0.014 A ATOM 20 C LIG 1 1.235 0.359 1.624 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 7.197 0.380 0.624 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.893 0.976 -0.611 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.384 1.801 -1.365 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 9.186 0.555 -0.828 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.639 0.947 -1.643 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.805 -0.542 -0.285 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.873 -0.950 -0.730 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.122 -1.185 0.897 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.610 -1.085 0.780 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 7 11 BRANCH 5 30 ATOM 30 C LIG 1 -3.646 -1.487 0.219 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 -4.019 -0.915 1.526 0.00 0.00 -0.294 NA ATOM 32 C LIG 1 -4.635 0.421 1.389 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.128 0.385 1.165 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -6.883 -0.461 1.995 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -8.274 -0.487 1.893 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.909 0.318 0.946 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.160 1.151 0.112 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.111 -1.298 2.979 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -6.770 1.192 0.224 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.865 -1.874 2.279 0.00 0.00 +0.090 C ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 4