REMARK Name = BDB021098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.401 -1.893 1.543 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.462 -1.758 0.194 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.833 -2.062 1.385 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -2.400 -2.056 2.223 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.876 -1.340 -0.798 0.00 0.00 -0.270 OA BRANCH 2 9 ATOM 6 C LIG 1 -6.739 -2.261 0.108 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -5.940 -3.092 0.931 0.00 0.00 +0.142 A ATOM 8 C LIG 1 -4.550 -2.938 0.957 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -3.940 -1.942 0.183 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -4.718 -1.130 -0.643 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -6.107 -1.287 -0.672 0.00 0.00 +0.028 A BRANCH 6 12 ATOM 12 N LIG 1 -8.129 -2.449 0.129 0.00 0.00 -0.281 N ATOM 13 H LIG 1 -8.428 -3.274 0.633 0.00 0.00 +0.155 HD BRANCH 12 20 ATOM 14 C LIG 1 -11.260 2.224 -2.043 0.00 0.00 +0.161 C ATOM 15 N LIG 1 -10.062 1.380 -1.901 0.00 0.00 -0.299 N ATOM 16 C LIG 1 -10.212 0.110 -1.342 0.00 0.00 +0.149 A ATOM 17 C LIG 1 -11.471 -0.479 -1.245 0.00 0.00 +0.095 A ATOM 18 C LIG 1 -11.488 -1.729 -0.658 0.00 0.00 +0.141 A ATOM 19 N LIG 1 -10.398 -2.371 -0.201 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -9.223 -1.753 -0.361 0.00 0.00 +0.221 A ATOM 21 N LIG 1 -12.640 0.160 -1.745 0.00 0.00 -0.269 N ATOM 22 C LIG 1 -13.903 -0.558 -1.790 0.00 0.00 +0.138 C ATOM 23 N LIG 1 -9.105 -0.540 -0.919 0.00 0.00 -0.197 NA ATOM 24 C LIG 1 -12.576 1.453 -2.248 0.00 0.00 +0.240 C ATOM 25 O LIG 1 -13.548 2.012 -2.765 0.00 0.00 -0.273 OA BRANCH 15 26 ATOM 26 C LIG 1 -8.699 1.886 -2.102 0.00 0.00 +0.076 C ATOM 27 C LIG 1 -8.008 2.361 -0.814 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -7.164 3.577 -1.205 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -7.190 3.623 -2.725 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -8.567 3.073 -3.061 0.00 0.00 +0.022 C ENDBRANCH 15 26 BRANCH 14 32 ATOM 31 C LIG 1 -11.674 2.622 0.486 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -11.424 3.231 -0.889 0.00 0.00 +0.028 C ENDBRANCH 14 32 ENDBRANCH 12 20 ENDBRANCH 6 12 BRANCH 7 33 ATOM 33 O LIG 1 -6.640 -4.029 1.659 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -5.909 -4.804 2.600 0.00 0.00 +0.277 C ENDBRANCH 7 33 ENDBRANCH 2 9 ENDBRANCH 1 3 BRANCH 1 35 ATOM 35 C LIG 1 0.079 -2.609 2.800 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 1.599 -2.724 2.923 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 2.330 -1.389 3.087 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 2.940 -0.803 1.808 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 3.933 -1.695 1.047 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 5.001 -2.338 1.940 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 6.062 -3.095 1.144 0.00 0.00 +0.104 C BRANCH 41 42 ATOM 42 N LIG 1 7.031 -2.205 0.541 0.00 0.00 -0.313 N ATOM 43 H LIG 1 6.722 -1.351 0.086 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 8.332 -2.598 0.298 0.00 0.00 +0.251 C ATOM 45 O LIG 1 8.783 -3.692 0.631 0.00 0.00 -0.272 OA BRANCH 44 46 ATOM 46 C LIG 1 9.191 -1.555 -0.420 0.00 0.00 +0.324 C BRANCH 46 47 ATOM 47 O LIG 1 8.575 -0.264 -0.431 0.00 0.00 -0.482 OA BRANCH 47 48 ATOM 48 C LIG 1 9.219 0.671 0.320 0.00 0.00 +0.134 A ATOM 49 C LIG 1 10.522 1.103 0.135 0.00 0.00 +0.091 A ATOM 50 C LIG 1 11.567 0.729 -0.825 0.00 0.00 +0.258 C ATOM 51 N LIG 1 12.684 1.456 -0.503 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.433 2.334 0.511 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.164 3.175 0.999 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.438 -0.084 -1.721 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.057 2.098 0.937 0.00 0.00 +0.053 A ATOM 56 C LIG 1 10.332 2.728 1.934 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.011 2.320 2.117 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.455 1.311 1.308 0.00 0.00 +0.046 A BRANCH 51 59 ATOM 59 C LIG 1 13.905 1.428 -1.300 0.00 0.00 +0.171 C ATOM 60 C LIG 1 13.916 2.633 -2.245 0.00 0.00 +0.240 C ATOM 61 O LIG 1 12.903 3.225 -2.615 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 15.150 2.996 -2.737 0.00 0.00 -0.255 N ATOM 63 H LIG 1 15.154 3.783 -3.372 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 16.381 2.504 -2.377 0.00 0.00 +0.219 C ATOM 65 O LIG 1 17.411 2.965 -2.863 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 16.390 1.338 -1.414 0.00 0.00 +0.098 C ATOM 67 C LIG 1 15.191 1.389 -0.476 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 19