REMARK Name = BDB039600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.523 -1.338 0.927 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.602 -1.246 -0.236 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.864 -1.076 0.225 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.098 0.160 1.008 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.091 0.511 1.824 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.020 -0.678 2.153 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.508 -0.866 -0.229 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.970 0.125 0.525 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.677 -0.044 0.890 0.00 0.00 +0.235 A ATOM 10 F LIG 1 3.149 0.971 1.595 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.868 -1.147 0.556 0.00 0.00 +0.085 A ATOM 12 C LIG 1 3.487 -2.133 -0.228 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.816 -2.000 -0.626 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 14 N LIG 1 7.498 0.509 -0.229 0.00 0.00 -0.310 N ATOM 15 H LIG 1 6.929 1.060 0.412 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.941 -0.688 -0.631 0.00 0.00 +0.262 C ATOM 17 O LIG 1 7.542 -1.554 -1.254 0.00 0.00 -0.269 OA BRANCH 14 19 ATOM 18 C LIG 1 9.213 2.253 -0.255 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.913 0.769 -0.345 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -2.312 0.074 1.833 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -3.580 -0.008 1.017 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.111 1.141 0.418 0.00 0.00 +0.152 A ATOM 23 F LIG 1 -3.513 2.330 0.595 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -5.268 1.074 -0.356 0.00 0.00 +0.090 A ATOM 25 N LIG 1 -5.795 2.237 -0.957 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -5.305 3.114 -0.812 0.00 0.00 +0.171 HD ATOM 27 C LIG 1 -6.928 2.288 -1.740 0.00 0.00 +0.333 A ATOM 28 N LIG 1 -7.551 1.044 -1.904 0.00 0.00 -0.251 N ATOM 29 C LIG 1 -7.112 -0.146 -1.356 0.00 0.00 +0.151 A ATOM 30 N LIG 1 -7.899 -1.152 -1.681 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -8.882 -0.605 -2.465 0.00 0.00 +0.131 A ATOM 32 C LIG 1 -8.691 0.747 -2.619 0.00 0.00 +0.117 A ATOM 33 O LIG 1 -7.392 3.288 -2.266 0.00 0.00 -0.246 OA ATOM 34 C LIG 1 -5.915 -0.151 -0.539 0.00 0.00 +0.044 A ATOM 35 C LIG 1 -5.403 -1.306 0.053 0.00 0.00 +0.014 A ATOM 36 C LIG 1 -4.240 -1.234 0.827 0.00 0.00 +0.008 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5