REMARK Name = BDB043781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.421 -0.087 -1.289 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.690 -0.617 -0.513 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.558 -1.451 -1.086 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.499 0.009 -0.192 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.324 0.653 0.843 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.773 -0.768 0.482 0.00 0.00 +0.117 C BRANCH 6 7 ATOM 7 C LIG 1 4.389 0.585 0.909 0.00 0.00 +0.060 C BRANCH 7 8 ATOM 8 C LIG 1 5.392 0.461 2.034 0.00 0.00 -0.046 A ATOM 9 C LIG 1 4.976 0.047 3.308 0.00 0.00 +0.004 A ATOM 10 C LIG 1 5.899 -0.096 4.345 0.00 0.00 +0.000 A ATOM 11 C LIG 1 7.245 0.181 4.122 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.668 0.609 2.866 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.745 0.754 1.828 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.808 -1.806 -0.019 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 4.090 -3.052 -0.181 0.00 0.00 -0.379 OA ATOM 16 H LIG 1 4.622 -3.613 -0.779 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.452 -1.446 -1.361 0.00 0.00 +0.338 C ATOM 18 O LIG 1 5.285 -2.108 -2.382 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 6.262 -0.360 -1.270 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 8.143 0.858 -2.095 0.00 0.00 +0.052 C ATOM 21 C LIG 1 6.907 0.058 -2.489 0.00 0.00 +0.170 C ATOM 22 C LIG 1 5.946 0.917 -3.304 0.00 0.00 +0.052 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.882 -0.094 -0.631 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.183 0.774 -0.207 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.377 -1.270 -0.112 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -0.792 -2.345 -0.211 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.712 -1.117 0.599 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.483 -1.371 2.098 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -3.678 -0.976 2.948 0.00 0.00 -0.039 A ATOM 30 C LIG 1 -4.000 0.382 3.235 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -5.182 0.662 3.969 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.540 1.992 4.248 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -4.745 3.055 3.823 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.576 2.800 3.120 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.991 -0.390 4.422 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.652 -1.714 4.163 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.208 1.483 2.833 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.507 -2.005 3.432 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.716 -2.098 -0.021 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 -4.008 -1.738 -1.466 0.00 0.00 +0.216 C ATOM 41 N LIG 1 -4.674 -0.548 -1.720 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -5.585 0.120 -0.782 0.00 0.00 +0.136 C ATOM 43 C LIG 1 -7.038 -0.172 -1.179 0.00 0.00 +0.179 C ATOM 44 O LIG 1 -7.292 0.216 -2.540 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -6.413 -0.479 -3.448 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -4.947 -0.187 -3.115 0.00 0.00 +0.136 C ATOM 47 O LIG 1 -3.620 -2.478 -2.371 0.00 0.00 -0.276 OA ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.602 1.115 -2.229 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.429 1.235 -3.305 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -0.610 2.397 -4.018 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -0.089 3.257 -3.910 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.630 2.192 -4.901 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -2.113 0.978 -4.802 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -1.363 0.364 -3.830 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17