REMARK Name = BDB044518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.671 -1.546 -1.973 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.441 -0.158 -0.881 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.650 -0.451 -1.970 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.916 -0.057 -2.864 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.310 -0.705 0.214 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.467 0.969 -1.115 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -5.482 0.897 -0.069 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -5.124 0.777 0.872 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -6.743 0.401 -0.335 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -7.146 0.193 -1.478 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.633 0.201 0.915 0.00 0.00 +0.142 C BRANCH 11 12 ATOM 12 N LIG 1 -9.055 0.109 0.508 0.00 0.00 -0.320 NA ATOM 13 H LIG 1 -9.126 -0.686 -0.136 0.00 0.00 +0.119 HD ATOM 14 H LIG 1 -9.257 0.909 -0.095 0.00 0.00 +0.119 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 -7.176 -0.989 1.780 0.00 0.00 +0.063 C BRANCH 15 16 ATOM 16 C LIG 1 -7.275 -2.353 1.132 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -6.173 -2.916 0.474 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.271 -4.172 -0.127 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.470 -4.880 -0.074 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.571 -4.334 0.580 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.475 -3.077 1.181 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -3.788 2.346 -1.165 0.00 0.00 +0.032 C BRANCH 22 23 ATOM 23 C LIG 1 -3.075 2.744 0.135 0.00 0.00 +0.002 C BRANCH 23 25 ATOM 24 C LIG 1 -3.177 5.269 -0.225 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -2.294 4.055 0.015 0.00 0.00 -0.003 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -1.592 -2.220 -3.367 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -0.904 -1.556 -4.583 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -1.393 -0.150 -4.911 0.00 0.00 +0.007 C ATOM 29 C LIG 1 0.623 -1.612 -4.539 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.301 -1.122 -1.377 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 0.044 0.183 -1.865 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -0.718 0.759 -1.674 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -0.308 -1.074 0.157 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 1.071 -1.316 0.745 0.00 0.00 +0.216 C ATOM 35 N LIG 1 1.164 -0.931 2.071 0.00 0.00 -0.304 N ATOM 36 H LIG 1 0.511 -0.215 2.366 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 1.986 -1.855 0.134 0.00 0.00 -0.276 OA BRANCH 35 38 ATOM 38 C LIG 1 2.444 -0.934 2.783 0.00 0.00 +0.156 C ATOM 39 C LIG 1 3.106 -2.307 2.820 0.00 0.00 +0.038 C BRANCH 38 40 ATOM 40 C LIG 1 3.297 0.242 2.244 0.00 0.00 +0.233 C ATOM 41 N LIG 1 4.667 0.099 2.307 0.00 0.00 -0.308 N ATOM 42 H LIG 1 5.040 -0.848 2.353 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 2.772 1.289 1.854 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 5.559 1.088 1.692 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 C LIG 1 6.954 0.990 2.357 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 7.937 2.163 2.156 0.00 0.00 -0.015 C ATOM 47 C LIG 1 9.221 1.892 2.949 0.00 0.00 +0.007 C ATOM 48 C LIG 1 7.350 3.510 2.576 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C LIG 1 5.502 1.007 0.131 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 6.542 1.760 -0.492 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 6.351 2.701 -0.332 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 5.456 -0.386 -0.502 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 6.431 -1.362 0.090 0.00 0.00 +0.309 C ATOM 54 O LIG 1 6.234 -1.961 1.144 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O LIG 1 7.550 -1.470 -0.674 0.00 0.00 -0.468 OA ATOM 56 C LIG 1 8.530 -2.368 -0.155 0.00 0.00 +0.280 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 44 49 ENDBRANCH 41 44 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 26