REMARK Name = BDB063626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.888 -1.166 -0.509 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.008 -2.209 -0.262 0.00 0.00 +0.121 A ATOM 3 N LIG 1 1.352 -2.076 -0.126 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.843 -0.809 -0.231 0.00 0.00 +0.125 A ATOM 5 C LIG 1 1.053 0.306 -0.461 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.323 0.117 -0.597 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.529 -1.795 -0.973 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.119 -1.637 -0.869 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.277 -2.667 -1.336 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -2.884 -2.528 -1.229 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.337 -1.380 -0.657 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.122 -0.375 -0.209 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -4.840 -3.822 -1.903 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -6.222 -3.967 -2.010 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.467 -0.521 -0.323 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -7.063 -2.959 -1.547 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -11.874 -2.541 3.610 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.687 -2.827 2.725 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -10.032 -1.739 2.162 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.819 -2.051 1.381 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.447 -0.899 0.516 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.457 -0.775 -0.492 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.449 0.468 -1.002 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -8.433 1.122 -0.351 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.037 0.345 0.589 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.139 0.698 1.516 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -10.188 -0.350 2.649 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -10.340 -3.989 2.515 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -8.717 2.510 -0.693 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.501 3.412 -0.476 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.858 4.865 -0.774 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -8.970 4.995 -1.664 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -8.950 4.022 -2.703 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -9.261 2.649 -2.123 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 3.328 -0.662 -0.081 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.986 -1.840 0.192 0.00 0.00 -0.309 N ATOM 37 H LIG 1 3.399 -2.671 0.217 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.884 0.425 -0.190 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 5.431 -1.973 0.287 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 6.044 -1.296 1.529 0.00 0.00 +0.120 C BRANCH 40 41 ATOM 41 N LIG 1 6.207 0.154 1.349 0.00 0.00 -0.342 N ATOM 42 H LIG 1 5.363 0.532 0.893 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 7.359 0.586 0.666 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.645 0.181 1.059 0.00 0.00 +0.028 A ATOM 45 C LIG 1 9.744 0.669 0.369 0.00 0.00 -0.016 A ATOM 46 C LIG 1 11.196 0.411 0.591 0.00 0.00 +0.144 C ATOM 47 N LIG 1 11.825 1.162 -0.487 0.00 0.00 -0.282 N ATOM 48 C LIG 1 10.899 1.898 -1.217 0.00 0.00 +0.248 C ATOM 49 O LIG 1 11.108 2.673 -2.130 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.574 1.558 -0.686 0.00 0.00 +0.042 A ATOM 51 C LIG 1 8.332 2.007 -1.084 0.00 0.00 +0.015 A ATOM 52 C LIG 1 7.223 1.520 -0.388 0.00 0.00 +0.023 A BRANCH 47 53 ATOM 53 C LIG 1 13.262 1.410 -0.584 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.779 2.190 0.637 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.206 3.165 1.119 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.927 1.714 1.217 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.250 2.269 2.000 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 15.193 0.380 1.367 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.881 -0.026 2.300 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.501 -0.562 0.414 0.00 0.00 +0.098 C ATOM 61 C LIG 1 14.076 0.145 -0.861 0.00 0.00 +0.041 C ENDBRANCH 47 53 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 9