REMARK Name = BDB039631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.554 -0.019 1.039 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.151 -1.069 2.007 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.914 -1.858 1.523 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.276 -1.012 1.276 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.107 0.317 0.741 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.500 0.372 0.074 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.320 -0.436 -0.682 0.00 0.00 +0.126 A ATOM 8 N LIG 1 -6.075 0.667 0.075 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 -4.829 0.787 0.639 0.00 0.00 +0.165 A ATOM 10 C LIG 1 -3.818 -0.176 0.459 0.00 0.00 +0.060 A ATOM 11 C LIG 1 -4.126 -1.292 -0.334 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -5.385 -1.429 -0.912 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 13 C LIG 1 -9.850 0.633 -1.520 0.00 0.00 +0.128 C ATOM 14 N LIG 1 -8.537 0.493 -0.950 0.00 0.00 -0.313 N ATOM 15 H LIG 1 -8.132 1.251 -0.406 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -7.688 -0.539 -1.287 0.00 0.00 +0.262 C ATOM 17 O LIG 1 -7.990 -1.472 -2.022 0.00 0.00 -0.269 OA ENDBRANCH 7 16 BRANCH 9 18 ATOM 18 C LIG 1 -4.550 2.014 1.498 0.00 0.00 +0.436 C ATOM 19 F LIG 1 -5.624 2.860 1.583 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -4.236 1.718 2.794 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -3.530 2.792 1.026 0.00 0.00 -0.164 F ENDBRANCH 9 18 ENDBRANCH 1 10 BRANCH 4 22 ATOM 22 C LIG 1 1.236 -1.720 0.414 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 2.618 -1.108 0.433 0.00 0.00 +0.004 A ATOM 24 C LIG 1 3.302 -0.873 -0.766 0.00 0.00 +0.153 A ATOM 25 F LIG 1 2.716 -1.167 -1.938 0.00 0.00 -0.203 F ATOM 26 C LIG 1 4.587 -0.333 -0.767 0.00 0.00 +0.104 A ATOM 27 N LIG 1 5.260 -0.095 -1.980 0.00 0.00 -0.317 N ATOM 28 H LIG 1 4.805 -0.319 -2.857 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 6.529 0.436 -2.062 0.00 0.00 +0.275 A ATOM 30 C LIG 1 7.145 0.740 -0.800 0.00 0.00 +0.135 A ATOM 31 N LIG 1 6.493 0.508 0.383 0.00 0.00 -0.225 N ATOM 32 N LIG 1 7.222 0.851 1.465 0.00 0.00 -0.174 NA ATOM 33 C LIG 1 8.362 1.312 0.945 0.00 0.00 +0.139 A ATOM 34 C LIG 1 8.380 1.269 -0.468 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.468 1.694 -1.378 0.00 0.00 +0.048 C ATOM 36 O LIG 1 7.057 0.619 -3.154 0.00 0.00 -0.266 OA ATOM 37 C LIG 1 5.200 -0.032 0.451 0.00 0.00 +0.092 A ATOM 38 C LIG 1 4.550 -0.264 1.663 0.00 0.00 +0.030 A ATOM 39 C LIG 1 3.262 -0.806 1.648 0.00 0.00 +0.010 A ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 5