REMARK Name = BDB039461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.858 -0.321 -0.451 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.340 -1.338 0.338 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.937 -2.204 0.946 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.882 -1.178 0.331 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.576 -0.029 -0.388 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.256 0.362 -0.550 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.222 -0.417 0.017 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.580 -1.577 0.755 0.00 0.00 +0.011 A ATOM 9 C LIG 1 1.915 -1.967 0.916 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.829 0.627 -0.860 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.250 0.098 0.604 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.066 0.007 0.293 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.090 0.620 1.038 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.405 1.113 1.863 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.748 0.727 0.752 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.022 1.442 1.442 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.275 0.020 -0.528 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.176 -1.172 -0.847 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.616 -0.698 -0.965 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.193 -0.009 -0.151 0.00 0.00 +0.074 A ATOM 21 N LIG 1 -1.399 1.329 -0.165 0.00 0.00 -0.229 NA ATOM 22 C LIG 1 -2.687 1.695 -0.310 0.00 0.00 +0.142 A ATOM 23 C LIG 1 -3.788 0.855 -0.446 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.937 1.693 -0.536 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -4.515 3.003 -0.447 0.00 0.00 +0.089 A ATOM 26 C LIG 1 -3.562 -0.536 -0.452 0.00 0.00 -0.021 A ATOM 27 N LIG 1 -3.148 2.986 -0.356 0.00 0.00 -0.324 N ATOM 28 C LIG 1 -2.223 -0.945 -0.301 0.00 0.00 +0.034 A BRANCH 27 29 ATOM 29 C LIG 1 -2.305 4.175 -0.164 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -1.030 4.190 -1.018 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -1.321 5.542 -1.468 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 -2.695 5.381 -1.026 0.00 0.00 +0.187 C ENDBRANCH 27 29 BRANCH 26 33 ATOM 33 C LIG 1 -4.660 -1.565 -0.614 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -5.598 -1.585 0.520 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.009 -2.152 1.743 0.00 0.00 +0.085 C ATOM 36 C LIG 1 -5.155 -3.661 1.618 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -6.301 -3.867 0.636 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.745 -2.464 0.246 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 7 20 TORSDOF 5