REMARK Name = BDB055243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.713 0.746 0.770 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.626 1.511 0.810 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.636 1.226 1.785 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.453 1.494 0.093 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.341 2.018 -1.015 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.833 2.212 0.359 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.079 1.418 0.824 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.022 1.270 2.251 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.855 0.817 2.504 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.123 0.035 0.162 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 5.649 -1.735 -0.421 0.00 0.00 -0.304 N ATOM 12 H LIG 1 4.814 -2.098 -0.863 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.447 -0.653 0.414 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.226 -0.273 1.280 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.723 -2.717 -0.233 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 6.263 -3.679 0.897 0.00 0.00 +0.231 C ATOM 17 O LIG 1 5.488 -3.376 1.802 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 6.728 -4.962 0.825 0.00 0.00 -0.328 N ATOM 19 H LIG 1 6.408 -5.609 1.535 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 7.297 -5.316 0.070 0.00 0.00 +0.145 HD ENDBRANCH 15 16 BRANCH 15 21 ATOM 21 C LIG 1 8.160 -2.136 -0.094 0.00 0.00 +0.015 C ATOM 22 C LIG 1 9.189 -3.207 0.306 0.00 0.00 +0.010 C BRANCH 21 24 ATOM 23 C LIG 1 7.963 -0.199 -1.818 0.00 0.00 +0.004 C ATOM 24 C LIG 1 8.672 -1.479 -1.402 0.00 0.00 +0.002 C ENDBRANCH 21 24 ENDBRANCH 15 21 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 2.788 3.659 0.893 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 3.982 4.557 0.515 0.00 0.00 -0.015 C ATOM 27 C LIG 1 4.194 4.647 -0.996 0.00 0.00 +0.007 C ATOM 28 C LIG 1 3.775 5.959 1.093 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -1.916 0.955 -0.034 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.748 1.094 -1.028 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.157 0.566 0.416 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -3.354 0.241 1.585 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.242 0.528 -0.683 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -5.362 -0.300 -0.255 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -6.178 0.142 0.173 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.219 -1.663 -0.105 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -4.192 -2.251 -0.449 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.420 -2.366 0.571 0.00 0.00 +0.162 C ATOM 39 N LIG 1 -7.624 -2.384 -0.276 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -8.386 -1.252 -0.463 0.00 0.00 +0.213 C ATOM 41 O LIG 1 -8.084 -0.165 0.030 0.00 0.00 -0.276 OA ATOM 42 C LIG 1 -9.621 -1.398 -1.317 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -8.084 -3.746 -0.498 0.00 0.00 +0.108 C ATOM 44 C LIG 1 -7.473 -4.528 0.653 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -6.125 -3.849 0.840 0.00 0.00 +0.033 C ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 -4.650 1.935 -1.149 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -5.288 2.814 -0.098 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -6.683 2.892 0.010 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -7.277 3.696 0.983 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.484 4.434 1.858 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.096 4.368 1.759 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.500 3.565 0.785 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -0.390 -0.751 0.971 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -0.340 -1.532 -0.304 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -1.406 -2.252 -0.790 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -2.338 -2.323 -0.388 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -1.013 -2.822 -1.968 0.00 0.00 +0.196 A ATOM 58 N LIG 1 0.233 -2.526 -2.258 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 0.658 -1.722 -1.235 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 20