REMARK Name = BDB053781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 0.057 0.008 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.964 -1.064 0.075 0.00 0.00 -0.278 N ATOM 3 C LIG 1 -1.435 -1.957 1.007 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.220 -1.428 1.438 0.00 0.00 +0.105 A ATOM 5 N LIG 1 0.585 -2.050 2.340 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.141 -3.237 2.791 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -1.030 -3.856 2.394 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -1.848 -3.219 1.466 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.003 -0.199 0.772 0.00 0.00 +0.125 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.113 0.717 0.933 0.00 0.00 +0.254 C ATOM 11 N LIG 1 2.403 0.220 0.748 0.00 0.00 -0.295 N ATOM 12 C LIG 1 3.524 1.127 1.007 0.00 0.00 +0.127 C ATOM 13 C LIG 1 4.910 0.415 1.086 0.00 0.00 +0.074 C ATOM 14 N LIG 1 4.752 -0.975 1.584 0.00 0.00 -0.310 NA ATOM 15 H LIG 1 4.260 -0.904 2.479 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 3.876 -1.775 0.702 0.00 0.00 +0.100 C ATOM 17 C LIG 1 2.738 -0.999 0.016 0.00 0.00 +0.123 C ATOM 18 O LIG 1 0.920 1.894 1.234 0.00 0.00 -0.270 OA BRANCH 13 19 ATOM 19 C LIG 1 5.758 0.488 -0.221 0.00 0.00 +0.001 C ATOM 20 C LIG 1 7.096 -0.253 -0.067 0.00 0.00 +0.009 C ATOM 21 C LIG 1 6.059 1.937 -0.633 0.00 0.00 +0.009 C ENDBRANCH 13 19 ENDBRANCH 9 10 BRANCH 2 22 ATOM 22 C LIG 1 -3.121 -1.314 -0.716 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -4.292 -1.799 -0.123 0.00 0.00 +0.026 A ATOM 24 C LIG 1 -5.417 -2.049 -0.910 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.373 -1.822 -2.285 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.206 -1.343 -2.878 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.078 -1.087 -2.096 0.00 0.00 +0.026 A ENDBRANCH 2 22 BRANCH 1 28 ATOM 28 O LIG 1 -1.396 1.169 -0.693 0.00 0.00 -0.438 OA BRANCH 28 31 ATOM 29 C LIG 1 -2.333 2.235 -3.138 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -3.093 2.351 -1.844 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -2.600 1.846 -0.622 0.00 0.00 +0.136 A ATOM 32 C LIG 1 -3.293 2.102 0.579 0.00 0.00 -0.008 A ATOM 33 C LIG 1 -2.771 1.736 1.940 0.00 0.00 +0.047 C ATOM 34 C LIG 1 -4.537 2.755 0.516 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.054 3.202 -0.697 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.326 3.019 -1.868 0.00 0.00 +0.007 A ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 5