REMARK Name = BDB033911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.754 0.684 2.141 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.428 2.070 2.734 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.994 2.172 3.292 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -1.201 3.501 4.021 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.325 4.532 3.563 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.125 4.491 2.156 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.684 3.251 1.774 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.082 0.325 0.892 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.258 -0.343 1.146 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.605 -0.356 2.100 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.279 0.632 -0.244 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.268 -0.519 0.105 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.255 0.653 0.274 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.489 1.371 -0.875 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -3.011 1.073 -1.715 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.749 0.910 1.370 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.521 2.392 -1.063 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -5.836 1.784 -1.489 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -7.024 2.121 -0.831 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -8.248 1.610 -1.263 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.301 0.742 -2.352 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.129 0.399 -3.021 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -7.076 2.997 0.219 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -5.860 3.052 0.969 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -5.905 0.920 -2.597 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -4.673 3.395 0.084 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -2.989 -1.860 0.287 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -4.066 -2.104 -0.776 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.687 -3.497 -0.626 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -5.746 -3.805 -1.688 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.947 -2.991 -1.553 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -6.724 -2.000 -1.647 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -7.330 -3.095 -0.612 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.902 -0.532 1.982 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.159 0.607 1.734 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.399 1.162 0.919 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.494 -1.438 2.702 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.254 -0.584 1.242 0.00 0.00 +0.168 C BRANCH 38 40 ATOM 39 C LIG 1 5.467 -2.578 2.361 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.271 -1.268 2.050 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.815 -0.682 2.672 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.302 -2.831 3.231 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 4.927 -5.032 2.239 0.00 0.00 +0.013 C ATOM 44 C LIG 1 4.708 -3.659 1.622 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.027 -1.070 -0.191 0.00 0.00 +0.127 C BRANCH 45 46 ATOM 46 C LIG 1 5.268 -1.064 -1.001 0.00 0.00 +0.199 A ATOM 47 O LIG 1 5.864 0.154 -1.206 0.00 0.00 -0.440 OA ATOM 48 C LIG 1 6.949 -0.144 -1.979 0.00 0.00 +0.156 A ATOM 49 C LIG 1 6.946 -1.511 -2.207 0.00 0.00 +0.110 A ATOM 50 C LIG 1 7.961 -2.071 -2.989 0.00 0.00 +0.032 A ATOM 51 C LIG 1 8.942 -1.212 -3.512 0.00 0.00 +0.005 A ATOM 52 C LIG 1 8.923 0.172 -3.256 0.00 0.00 -0.047 A ATOM 53 C LIG 1 9.967 1.052 -3.881 0.00 0.00 +0.044 C ATOM 54 C LIG 1 7.902 0.739 -2.473 0.00 0.00 +0.052 A ATOM 55 N LIG 1 5.868 -2.084 -1.581 0.00 0.00 -0.213 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16