REMARK Name = BDB039602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.721 -0.662 0.824 0.00 0.00 -0.324 N ATOM 2 C LIG 1 -1.477 0.114 2.059 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.586 -0.679 3.046 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.696 -1.172 2.488 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.393 -1.926 1.249 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.476 -1.181 0.205 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.587 0.719 -1.900 0.00 0.00 +0.129 A ATOM 8 N LIG 1 -4.208 1.573 -0.919 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -3.278 1.107 -0.051 0.00 0.00 +0.235 A ATOM 10 F LIG 1 -2.917 1.985 0.901 0.00 0.00 -0.182 F ATOM 11 C LIG 1 -2.672 -0.167 -0.090 0.00 0.00 +0.085 A ATOM 12 C LIG 1 -3.129 -1.003 -1.123 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -4.083 -0.564 -2.041 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 -5.983 0.547 -3.815 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 -5.616 1.225 -2.862 0.00 0.00 +0.263 C ATOM 16 N LIG 1 -6.085 2.491 -2.570 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -5.672 2.954 -1.763 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 -7.055 3.162 -3.366 0.00 0.00 +0.073 C ATOM 19 C LIG 1 -7.836 4.322 -2.815 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -8.520 3.011 -3.065 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 1.640 -0.065 2.263 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 C LIG 1 3.042 -0.544 1.963 0.00 0.00 +0.004 A ATOM 23 C LIG 1 3.671 -0.203 0.763 0.00 0.00 +0.152 A ATOM 24 F LIG 1 3.023 0.546 -0.144 0.00 0.00 -0.203 F ATOM 25 C LIG 1 4.966 -0.639 0.484 0.00 0.00 +0.090 A ATOM 26 N LIG 1 5.592 -0.294 -0.734 0.00 0.00 -0.304 N ATOM 27 H LIG 1 5.077 0.277 -1.395 0.00 0.00 +0.171 HD ATOM 28 C LIG 1 6.861 -0.674 -1.114 0.00 0.00 +0.333 A ATOM 29 N LIG 1 7.522 -1.458 -0.159 0.00 0.00 -0.251 N ATOM 30 C LIG 1 6.994 -1.844 1.057 0.00 0.00 +0.151 A ATOM 31 N LIG 1 7.846 -2.576 1.748 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 8.961 -2.676 0.957 0.00 0.00 +0.131 A ATOM 33 C LIG 1 8.789 -1.995 -0.224 0.00 0.00 +0.117 A ATOM 34 O LIG 1 7.409 -0.388 -2.168 0.00 0.00 -0.246 OA ATOM 35 C LIG 1 5.653 -1.426 1.413 0.00 0.00 +0.044 A ATOM 36 C LIG 1 5.042 -1.775 2.618 0.00 0.00 +0.014 A ATOM 37 C LIG 1 3.743 -1.335 2.891 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5