REMARK Name = BDB022443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.833 -0.930 -0.586 0.00 0.00 -0.035 A ATOM 2 C LIG 1 1.467 -0.646 -0.395 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.793 0.321 -1.162 0.00 0.00 -0.016 A ATOM 4 C LIG 1 1.524 0.999 -2.150 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.872 0.714 -2.370 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.520 -0.248 -1.598 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.632 0.611 -0.934 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.548 0.706 -1.980 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -2.869 0.974 -1.835 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -3.341 1.160 -0.594 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.515 1.079 0.522 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -1.156 0.806 0.347 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 N LIG 1 -4.697 1.429 -0.371 0.00 0.00 -0.267 N ATOM 14 H LIG 1 -4.984 1.539 0.588 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -5.645 1.608 -1.349 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -5.492 1.661 -2.562 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -7.015 1.841 -0.812 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -7.533 1.204 0.252 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -8.938 1.423 0.740 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 N LIG 1 -9.823 0.258 0.681 0.00 0.00 -0.305 NA ATOM 21 C LIG 1 -10.047 -0.213 -0.684 0.00 0.00 +0.104 C ATOM 22 C LIG 1 -9.415 -0.832 1.560 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 3.543 -1.990 0.258 0.00 0.00 +0.108 C BRANCH 23 24 ATOM 24 C LIG 1 3.235 -1.770 1.751 0.00 0.00 +0.226 C ATOM 25 N LIG 1 3.889 -0.854 2.510 0.00 0.00 -0.268 N ATOM 26 H LIG 1 3.537 -0.786 3.457 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 2.325 -2.401 2.307 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 4.912 0.028 2.286 0.00 0.00 +0.147 A ATOM 29 N LIG 1 5.239 0.831 3.307 0.00 0.00 -0.158 NA ATOM 30 N LIG 1 6.237 1.593 2.834 0.00 0.00 -0.280 N ATOM 31 H LIG 1 6.645 2.295 3.442 0.00 0.00 +0.189 HD ATOM 32 C LIG 1 6.569 1.294 1.552 0.00 0.00 +0.041 A ATOM 33 C LIG 1 5.739 0.270 1.169 0.00 0.00 +0.068 A BRANCH 32 34 ATOM 34 C LIG 1 7.676 1.959 0.708 0.00 0.00 +0.037 C ATOM 35 C LIG 1 7.644 3.450 0.510 0.00 0.00 +0.010 C ATOM 36 C LIG 1 7.319 2.537 -0.635 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 37 C LIG 1 3.341 -3.671 -1.691 0.00 0.00 +0.008 C ATOM 38 C LIG 1 3.143 -3.436 -0.186 0.00 0.00 -0.001 C ATOM 39 C LIG 1 3.969 -4.490 0.570 0.00 0.00 +0.008 C ENDBRANCH 23 38 ENDBRANCH 1 23 TORSDOF 10