REMARK Name = BDB043338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 0.823 -0.846 0.00 0.00 +0.204 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.085 0.435 -1.488 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -2.084 0.153 -0.566 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.887 0.309 0.414 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.280 0.364 -2.698 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.478 -0.037 -0.976 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.198 -0.936 0.047 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.667 -2.390 0.096 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.926 -3.122 -1.237 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.985 -4.633 -1.054 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.136 -5.043 -0.135 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.484 -3.982 0.910 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.267 -3.152 1.299 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.171 1.338 -1.242 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.412 1.198 -1.951 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.960 0.531 -1.507 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.378 2.253 -0.005 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.465 3.607 -0.485 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.054 3.587 -1.265 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.665 1.991 0.799 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.615 2.522 2.250 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.885 2.099 2.995 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.453 4.040 2.335 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 1.311 2.562 0.720 0.00 0.00 +0.007 C ATOM 25 C LIG 1 0.131 2.198 -0.171 0.00 0.00 +0.038 C ENDBRANCH 1 25 BRANCH 1 26 ATOM 26 O LIG 1 1.298 0.882 -1.833 0.00 0.00 -0.355 OA BRANCH 26 27 ATOM 27 C LIG 1 2.559 0.314 -1.453 0.00 0.00 +0.209 C BRANCH 27 28 ATOM 28 C LIG 1 3.703 1.300 -1.815 0.00 0.00 +0.245 C ATOM 29 N LIG 1 4.987 1.045 -1.306 0.00 0.00 -0.299 N ATOM 30 C LIG 1 6.002 2.066 -1.569 0.00 0.00 +0.110 C ATOM 31 C LIG 1 7.415 1.492 -1.564 0.00 0.00 +0.050 C ATOM 32 C LIG 1 7.702 0.709 -0.282 0.00 0.00 +0.124 C ATOM 33 C LIG 1 6.630 -0.366 -0.098 0.00 0.00 +0.050 C ATOM 34 C LIG 1 5.226 0.232 -0.113 0.00 0.00 +0.110 C ATOM 35 O LIG 1 3.495 2.276 -2.542 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 O LIG 1 7.676 1.542 0.879 0.00 0.00 -0.351 OA BRANCH 36 37 ATOM 37 C LIG 1 8.853 2.322 1.049 0.00 0.00 +0.322 C BRANCH 37 38 ATOM 38 O LIG 1 8.794 3.072 2.257 0.00 0.00 -0.357 OA ATOM 39 C LIG 1 8.830 2.236 3.405 0.00 0.00 +0.196 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 2.772 -0.992 -2.235 0.00 0.00 +0.076 C BRANCH 40 41 ATOM 41 C LIG 1 1.958 -2.146 -1.691 0.00 0.00 -0.044 A ATOM 42 C LIG 1 2.402 -2.884 -0.586 0.00 0.00 +0.004 A ATOM 43 C LIG 1 1.639 -3.941 -0.086 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.428 -4.274 -0.688 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -0.019 -3.550 -1.791 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.737 -2.489 -2.287 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 19