REMARK Name = BDB043669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -2.027 0.118 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.115 -1.275 -1.251 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.503 -2.185 -1.002 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.084 -0.922 -0.683 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.560 0.210 -0.792 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.045 -0.294 -1.825 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -2.670 -0.931 -3.086 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.667 -0.056 -3.873 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.060 1.288 -4.306 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.029 2.105 -5.157 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.531 1.318 -6.361 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.146 -0.011 -5.940 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.176 -0.836 -5.100 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.112 0.140 -0.776 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -3.762 2.752 0.946 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -2.632 3.155 0.275 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -2.341 4.294 -0.047 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -1.833 2.072 0.033 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -2.529 0.882 0.443 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -3.604 1.397 1.384 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -4.205 4.171 2.922 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -4.689 3.673 1.570 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -3.871 -0.998 -0.338 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -3.238 -1.664 0.010 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 2.087 -1.413 0.501 0.00 0.00 -0.303 N ATOM 26 H LIG 1 2.139 -0.406 0.351 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 3.110 -2.078 1.122 0.00 0.00 +0.217 C ATOM 28 O LIG 1 3.106 -3.291 1.302 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 4.220 -1.152 1.610 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 5.518 -1.955 1.802 0.00 0.00 +0.048 C BRANCH 30 31 ATOM 31 C LIG 1 6.727 -1.067 1.985 0.00 0.00 -0.047 A ATOM 32 C LIG 1 7.332 -0.935 3.242 0.00 0.00 +0.003 A ATOM 33 C LIG 1 8.432 -0.095 3.413 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.941 0.619 2.330 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.353 0.490 1.073 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.252 -0.350 0.901 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 3.778 -0.473 2.919 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 C LIG 1 2.560 0.420 2.756 0.00 0.00 +0.216 C ATOM 39 N LIG 1 2.686 1.576 2.010 0.00 0.00 -0.297 N ATOM 40 C LIG 1 1.484 2.375 1.736 0.00 0.00 +0.136 C ATOM 41 C LIG 1 1.688 3.294 0.528 0.00 0.00 +0.179 C ATOM 42 O LIG 1 2.800 4.194 0.673 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 3.827 3.721 1.554 0.00 0.00 +0.179 C ATOM 44 C LIG 1 3.947 2.194 1.582 0.00 0.00 +0.136 C ATOM 45 O LIG 1 1.480 0.073 3.240 0.00 0.00 -0.276 OA ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.003 -2.447 1.351 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -1.026 -3.490 1.045 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -2.199 -3.168 0.390 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -2.864 -4.301 0.294 0.00 0.00 +0.199 A ATOM 50 N LIG 1 -2.165 -5.337 0.840 0.00 0.00 -0.340 N ATOM 51 C LIG 1 -2.594 -6.711 0.902 0.00 0.00 +0.150 C ATOM 52 C LIG 1 -0.989 -4.840 1.320 0.00 0.00 +0.110 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16