REMARK Name = BDB043699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 -0.301 0.028 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.984 -0.066 0.046 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.989 -1.035 0.351 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.776 0.586 -0.097 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.699 1.797 -0.312 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.252 0.645 -0.088 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.365 -0.289 -0.604 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.069 -0.975 -1.959 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.181 -1.996 -2.268 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.969 -2.686 -3.612 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.835 -1.674 -4.744 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.732 -0.662 -4.458 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.934 0.033 -3.113 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.619 1.416 1.222 0.00 0.00 +0.146 C BRANCH 14 19 ATOM 15 C LIG 1 -3.620 0.616 6.128 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -4.265 0.420 4.838 0.00 0.00 -0.304 N ATOM 17 C LIG 1 -3.559 0.776 3.691 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -2.365 1.079 3.751 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -4.250 0.540 2.340 0.00 0.00 +0.105 C ATOM 20 C LIG 1 -5.775 0.664 2.416 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -6.312 -0.156 3.575 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -5.721 0.387 4.860 0.00 0.00 +0.107 C ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.498 2.502 0.882 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -3.965 3.145 0.378 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.564 0.421 -0.635 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.529 1.436 -0.589 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.690 -0.222 -1.086 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.796 -1.449 -1.090 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.786 0.709 -1.634 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 5.066 0.061 -1.384 0.00 0.00 -0.269 N ATOM 31 H LIG 1 5.253 -0.815 -1.856 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.609 0.104 -0.133 0.00 0.00 +0.401 C ATOM 33 O LIG 1 5.245 0.854 0.760 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.564 -0.848 -0.045 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 7.243 -1.100 1.212 0.00 0.00 +0.107 C ATOM 36 C LIG 1 8.043 0.122 1.674 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.260 -1.581 2.286 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.224 -2.241 0.901 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.523 0.938 -3.128 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.297 2.107 -3.692 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.607 1.938 -4.158 0.00 0.00 +0.004 A ATOM 42 C LIG 1 6.321 3.022 -4.672 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.732 4.285 -4.723 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.431 4.464 -4.258 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.717 3.382 -3.742 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.826 -0.573 1.500 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.082 -1.562 2.146 0.00 0.00 +0.038 A ATOM 48 N LIG 1 -0.938 -1.235 3.168 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -1.084 -0.312 3.571 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 -1.642 -2.361 3.488 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -1.278 -3.384 2.751 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.278 -2.911 1.943 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16