REMARK Name = BDB045029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.020 -0.993 0.261 0.00 0.00 +0.168 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.254 -0.029 0.395 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.898 0.096 0.576 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.489 1.028 0.535 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.788 -1.105 0.124 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.056 1.285 0.556 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 N LIG 1 -4.423 1.036 0.111 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.764 0.082 0.238 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.079 1.842 -0.783 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.652 2.943 -1.135 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.401 1.265 -1.335 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 N LIG 1 -7.048 2.366 -2.055 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -6.484 3.198 -2.210 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -8.386 2.361 -2.344 0.00 0.00 +0.211 C ATOM 15 O LIG 1 -9.126 1.421 -2.070 0.00 0.00 -0.276 OA ATOM 16 C LIG 1 -8.885 3.608 -3.023 0.00 0.00 +0.109 C ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -6.117 0.086 -2.270 0.00 0.00 +0.152 C BRANCH 17 18 ATOM 18 C LIG 1 -6.216 -1.253 -1.593 0.00 0.00 +0.307 C ATOM 19 O LIG 1 -6.469 -2.311 -2.146 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.882 -1.245 -0.288 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -5.887 -2.199 -0.047 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -2.983 1.873 1.988 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -3.267 3.382 1.948 0.00 0.00 +0.010 C BRANCH 22 25 ATOM 24 C LIG 1 -3.665 -0.254 3.282 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -3.923 1.222 3.026 0.00 0.00 +0.002 C ENDBRANCH 22 25 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 1.389 -0.701 0.900 0.00 0.00 +0.234 C ATOM 27 N LIG 1 2.233 -1.788 0.972 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.982 -2.646 0.481 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 1.724 0.422 1.275 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.655 -1.612 1.256 0.00 0.00 +0.168 C BRANCH 30 31 ATOM 31 C LIG 1 4.388 -1.201 -0.040 0.00 0.00 +0.234 C ATOM 32 N LIG 1 5.622 -0.626 0.165 0.00 0.00 -0.302 N ATOM 33 H LIG 1 6.038 -0.692 1.095 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.929 -1.399 -1.165 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 6.592 -0.482 -0.917 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 C LIG 1 7.432 -1.774 -1.010 0.00 0.00 +0.231 C ATOM 37 O LIG 1 7.306 -2.736 -0.254 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 8.345 -1.824 -2.025 0.00 0.00 -0.328 N ATOM 39 H LIG 1 8.827 -2.708 -2.144 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.271 -1.235 -2.843 0.00 0.00 +0.145 HD ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 7.464 0.761 -0.741 0.00 0.00 +0.127 C BRANCH 41 42 ATOM 42 C LIG 1 8.206 0.776 0.576 0.00 0.00 +0.213 C ATOM 43 O LIG 1 7.980 0.011 1.506 0.00 0.00 -0.276 OA ATOM 44 N LIG 1 9.152 1.755 0.681 0.00 0.00 -0.329 N ATOM 45 H LIG 1 9.136 2.572 0.087 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 9.580 1.864 1.594 0.00 0.00 +0.145 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 47 ATOM 47 C LIG 1 4.294 -2.874 1.833 0.00 0.00 +0.127 C BRANCH 47 48 ATOM 48 C LIG 1 4.183 -4.027 0.861 0.00 0.00 +0.213 C ATOM 49 O LIG 1 3.104 -4.457 0.462 0.00 0.00 -0.276 OA ATOM 50 N LIG 1 5.360 -4.579 0.460 0.00 0.00 -0.329 N ATOM 51 H LIG 1 5.288 -5.255 -0.289 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 6.204 -4.001 0.422 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 30 47 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 53 ATOM 53 C LIG 1 0.186 -1.218 -1.245 0.00 0.00 +0.127 C BRANCH 53 54 ATOM 54 C LIG 1 0.758 0.005 -1.927 0.00 0.00 +0.213 C ATOM 55 O LIG 1 0.244 1.118 -1.875 0.00 0.00 -0.276 OA ATOM 56 N LIG 1 1.904 -0.201 -2.639 0.00 0.00 -0.329 N ATOM 57 H LIG 1 2.321 0.652 -2.992 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 2.592 -0.862 -2.268 0.00 0.00 +0.145 HD ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 21