REMARK Name = BDB022945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.187 0.749 -0.566 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.050 0.192 -1.002 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.940 0.348 -0.246 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.335 -0.282 -0.765 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.492 -0.190 0.143 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.573 1.036 0.954 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.281 1.225 1.770 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.885 2.265 0.090 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.506 -1.112 -0.076 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.402 -1.948 -0.982 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 0.947 1.070 0.933 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.168 1.585 1.303 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.288 1.440 0.576 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.757 -1.181 0.808 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.782 -0.044 0.610 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.025 -0.298 1.509 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.732 -0.910 2.816 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.701 -0.499 3.827 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.357 -0.707 3.254 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.409 -1.423 2.291 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.243 0.229 -0.816 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -5.341 -0.769 -1.791 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.786 -0.441 -3.071 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -5.872 -1.502 -4.128 0.00 0.00 +0.065 C ATOM 25 N LIG 1 -6.153 0.813 -3.419 0.00 0.00 -0.260 NA ATOM 26 C LIG 1 -6.070 1.764 -2.468 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -5.633 1.525 -1.175 0.00 0.00 +0.023 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 28 ATOM 28 N LIG 1 4.288 0.562 -1.382 0.00 0.00 -0.311 N ATOM 29 H LIG 1 4.048 -0.185 -2.024 0.00 0.00 +0.149 HD BRANCH 28 33 ATOM 30 C LIG 1 8.230 -0.897 -0.526 0.00 0.00 +0.118 C ATOM 31 C LIG 1 8.073 0.448 -1.243 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.669 0.627 -1.812 0.00 0.00 +0.025 C ATOM 33 C LIG 1 5.588 0.463 -0.734 0.00 0.00 +0.073 C ATOM 34 C LIG 1 5.745 -0.891 -0.025 0.00 0.00 +0.025 C ATOM 35 C LIG 1 7.148 -1.063 0.544 0.00 0.00 +0.033 C BRANCH 30 37 ATOM 36 C LIG 1 10.583 -1.239 -0.735 0.00 0.00 +0.194 C ATOM 37 O LIG 1 9.493 -0.981 0.140 0.00 0.00 -0.380 OA ENDBRANCH 30 37 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 5