REMARK Name = BDB029241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.652 0.516 1.559 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.461 -0.001 0.585 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.227 1.024 0.075 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.165 0.713 -0.984 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -3.154 -0.638 -1.344 0.00 0.00 -0.287 N ATOM 6 C LIG 1 -2.322 -1.562 -0.723 0.00 0.00 +0.205 A ATOM 7 O LIG 1 -3.890 1.554 -1.504 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 -1.865 2.219 0.757 0.00 0.00 +0.014 A ATOM 9 N LIG 1 -1.464 -1.305 0.220 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 -0.884 1.865 1.672 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.352 3.582 0.624 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -3.729 3.847 0.605 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -4.205 5.165 0.484 0.00 0.00 +0.081 A ATOM 14 C LIG 1 -3.298 6.219 0.383 0.00 0.00 +0.164 A ATOM 15 C LIG 1 -1.932 5.947 0.396 0.00 0.00 +0.166 A ATOM 16 F LIG 1 -1.062 6.964 0.303 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -1.452 4.647 0.516 0.00 0.00 +0.050 A BRANCH 13 18 ATOM 18 C LIG 1 -5.667 5.401 0.440 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -6.198 6.135 -0.381 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -6.409 4.737 1.380 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -7.389 4.984 1.426 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -5.988 4.308 2.191 0.00 0.00 +0.145 HD ENDBRANCH 13 18 BRANCH 14 23 ATOM 23 O LIG 1 -3.714 7.519 0.313 0.00 0.00 -0.503 OA ATOM 24 H LIG 1 -2.930 8.077 0.157 0.00 0.00 +0.292 HD ENDBRANCH 14 23 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 0.278 -0.253 2.365 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 1.560 -1.381 0.636 0.00 0.00 -0.283 N ATOM 27 H LIG 1 0.631 -1.708 0.360 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.606 -0.449 1.660 0.00 0.00 +0.237 C ATOM 29 O LIG 1 2.599 0.180 2.020 0.00 0.00 -0.274 OA BRANCH 26 35 ATOM 30 C LIG 1 5.001 -1.960 -0.753 0.00 0.00 +0.123 A ATOM 31 N LIG 1 4.716 -2.789 -1.782 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 3.428 -3.132 -2.007 0.00 0.00 +0.134 A ATOM 33 C LIG 1 2.365 -2.689 -1.242 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.771 -3.208 -1.639 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.636 -1.839 -0.169 0.00 0.00 +0.057 A ATOM 36 C LIG 1 3.971 -1.494 0.071 0.00 0.00 +0.068 A BRANCH 30 39 ATOM 37 C LIG 1 7.075 -0.394 1.479 0.00 0.00 +0.029 C ATOM 38 C LIG 1 6.676 -0.284 0.005 0.00 0.00 +0.086 C ATOM 39 N LIG 1 6.336 -1.632 -0.512 0.00 0.00 -0.310 N ATOM 40 C LIG 1 7.303 -2.230 -1.456 0.00 0.00 +0.122 C ATOM 41 C LIG 1 8.749 -1.852 -1.074 0.00 0.00 +0.103 C ATOM 42 N LIG 1 9.012 -0.401 -1.129 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 10.143 -0.030 -0.288 0.00 0.00 +0.105 C ATOM 44 C LIG 1 7.797 0.387 -0.847 0.00 0.00 +0.106 C ENDBRANCH 30 39 ENDBRANCH 26 35 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 5 45 ATOM 45 C LIG 1 -4.070 -1.086 -2.374 0.00 0.00 +0.215 C BRANCH 45 46 ATOM 46 C LIG 1 -5.300 -1.617 -1.773 0.00 0.00 -0.075 C ATOM 47 C LIG 1 -6.304 -2.046 -1.272 0.00 0.00 -0.061 C BRANCH 47 48 ATOM 48 C LIG 1 -7.489 -2.546 -0.670 0.00 0.00 +0.062 A ATOM 49 C LIG 1 -7.898 -3.857 -0.646 0.00 0.00 +0.124 A ATOM 50 N LIG 1 -9.081 -3.863 0.036 0.00 0.00 -0.273 N ATOM 51 C LIG 1 -9.912 -5.006 0.326 0.00 0.00 +0.172 C ATOM 52 N LIG 1 -9.463 -2.643 0.461 0.00 0.00 -0.179 NA ATOM 53 C LIG 1 -8.489 -1.839 0.022 0.00 0.00 +0.151 A ENDBRANCH 47 48 ENDBRANCH 45 46 ENDBRANCH 5 45 TORSDOF 10