REMARK Name = BDB007591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.072 0.202 -1.600 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.909 1.131 -2.182 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.689 2.115 -2.115 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.202 -1.008 -1.751 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.317 0.514 0.049 0.00 0.00 -0.033 A ATOM 6 C LIG 1 1.243 0.041 -0.722 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.034 0.745 -0.768 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -0.119 1.916 -0.016 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.942 2.389 0.758 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.152 1.694 0.789 0.00 0.00 +0.005 A BRANCH 5 11 ATOM 11 C LIG 1 3.623 -0.255 0.102 0.00 0.00 +0.119 C BRANCH 11 15 ATOM 12 N LIG 1 6.793 0.283 -0.254 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 6.516 -1.163 -0.358 0.00 0.00 +0.100 C ATOM 14 C LIG 1 5.246 -1.513 -1.181 0.00 0.00 +0.100 C ATOM 15 N LIG 1 4.216 -0.458 -1.233 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 4.832 0.786 -1.752 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.348 0.980 -1.466 0.00 0.00 +0.100 C BRANCH 12 18 ATOM 18 C LIG 1 8.196 0.577 0.072 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 8.715 -0.057 1.382 0.00 0.00 +0.174 C BRANCH 19 21 ATOM 20 C LIG 1 7.784 1.528 2.901 0.00 0.00 +0.194 C ATOM 21 O LIG 1 7.888 0.162 2.527 0.00 0.00 -0.382 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -3.015 0.737 -3.033 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -4.388 0.783 -2.334 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -5.389 0.654 -3.358 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -5.374 -0.270 -3.665 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.543 -0.327 -1.261 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.633 -0.111 -0.279 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.543 -1.150 0.771 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.684 -1.131 1.765 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -7.904 -0.510 1.452 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -8.957 -0.535 2.376 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.810 -1.198 3.594 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.609 -1.833 3.900 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.048 0.240 0.155 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.552 -1.803 2.990 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.975 -0.133 -0.879 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 11