REMARK Name = BDB044722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.118 -0.655 1.194 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.885 0.436 -0.171 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.192 -0.701 0.199 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.212 -1.476 -0.447 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.706 1.516 0.393 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.931 0.209 -1.295 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N LIG 1 -4.251 0.652 -0.780 0.00 0.00 -0.295 NA ATOM 8 H LIG 1 -4.290 0.432 0.214 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -5.380 -0.014 -1.482 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 -6.374 1.045 -2.027 0.00 0.00 +0.233 C ATOM 11 N LIG 1 -7.175 1.794 -1.170 0.00 0.00 -0.300 N ATOM 12 C LIG 1 -7.058 1.850 0.290 0.00 0.00 +0.110 C ATOM 13 C LIG 1 -7.495 3.197 0.853 0.00 0.00 +0.050 C ATOM 14 C LIG 1 -8.950 3.502 0.489 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -9.342 2.939 -0.884 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -8.130 2.723 -1.779 0.00 0.00 +0.110 C ATOM 17 O LIG 1 -6.460 1.189 -3.255 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 O LIG 1 -9.783 2.920 1.505 0.00 0.00 -0.351 OA BRANCH 18 19 ATOM 19 C LIG 1 -11.078 3.512 1.573 0.00 0.00 +0.322 C BRANCH 19 20 ATOM 20 O LIG 1 -11.001 4.825 2.114 0.00 0.00 -0.357 OA ATOM 21 C LIG 1 -12.283 5.434 2.171 0.00 0.00 +0.196 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -6.091 -1.106 -0.656 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 -5.244 -2.345 -0.449 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -4.604 -2.578 0.777 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.817 -3.714 0.955 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.658 -4.625 -0.085 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.286 -4.403 -1.310 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.078 -3.270 -1.491 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -2.536 1.007 -2.543 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -1.325 0.445 -3.307 0.00 0.00 +0.002 C BRANCH 30 32 ATOM 31 C LIG 1 -1.195 -2.113 -3.402 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -1.617 -0.833 -4.106 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 -0.039 -1.990 1.966 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 0.760 -3.155 1.337 0.00 0.00 -0.009 C ATOM 35 C LIG 1 0.770 -4.358 2.296 0.00 0.00 +0.003 C ATOM 36 C LIG 1 1.680 -5.484 1.800 0.00 0.00 +0.000 C ATOM 37 C LIG 1 1.853 -5.507 0.281 0.00 0.00 +0.000 C ATOM 38 C LIG 1 0.600 -5.026 -0.431 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.221 -3.595 -0.035 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 40 ATOM 40 C LIG 1 1.225 -0.149 0.580 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 0.993 1.004 -0.234 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 0.272 1.526 0.184 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 2.252 0.217 1.661 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 3.708 0.412 1.158 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 4.607 0.538 2.395 0.00 0.00 +0.216 C ATOM 46 N LIG 1 5.848 -0.046 2.273 0.00 0.00 -0.314 N ATOM 47 H LIG 1 6.144 -0.430 1.386 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 4.256 1.124 3.417 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 6.825 0.032 3.353 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 7.546 1.385 3.392 0.00 0.00 +0.126 C BRANCH 50 51 ATOM 51 N LIG 1 8.382 1.576 2.222 0.00 0.00 -0.280 N ATOM 52 H LIG 1 7.972 1.878 1.351 0.00 0.00 +0.152 HD ATOM 53 C LIG 1 9.703 1.256 2.188 0.00 0.00 +0.401 C ATOM 54 O LIG 1 10.368 0.875 3.140 0.00 0.00 -0.226 OA BRANCH 53 55 ATOM 55 O LIG 1 10.157 1.424 0.924 0.00 0.00 -0.446 OA BRANCH 55 56 ATOM 56 C LIG 1 11.550 1.136 0.770 0.00 0.00 +0.269 C BRANCH 56 57 ATOM 57 C LIG 1 11.850 1.075 -0.706 0.00 0.00 -0.010 A ATOM 58 C LIG 1 12.354 2.196 -1.382 0.00 0.00 +0.007 A ATOM 59 C LIG 1 12.618 2.139 -2.753 0.00 0.00 +0.000 A ATOM 60 C LIG 1 12.371 0.964 -3.461 0.00 0.00 +0.000 A ATOM 61 C LIG 1 11.858 -0.154 -2.803 0.00 0.00 +0.000 A ATOM 62 C LIG 1 11.595 -0.097 -1.433 0.00 0.00 +0.007 A ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 63 ATOM 63 C LIG 1 3.922 1.593 0.170 0.00 0.00 -0.005 C ATOM 64 C LIG 1 5.348 1.651 -0.385 0.00 0.00 +0.008 C ATOM 65 C LIG 1 3.544 2.963 0.746 0.00 0.00 +0.008 C ENDBRANCH 44 63 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 27