REMARK Name = BDB051079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 0.311 -3.332 0.00 0.00 +0.231 C ATOM 2 N LIG 1 1.164 -0.409 -2.501 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.045 0.033 -1.591 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.916 0.297 -4.556 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.003 1.206 -2.590 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 3.771 1.531 -0.272 0.00 0.00 +0.245 C ATOM 7 N LIG 1 3.310 0.687 -1.262 0.00 0.00 -0.303 N ATOM 8 H LIG 1 3.550 -0.293 -1.213 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.843 2.745 -0.415 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 5.588 1.062 3.020 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.113 1.605 1.820 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.232 0.887 0.993 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.800 -0.386 1.381 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.273 -0.946 2.566 0.00 0.00 +0.003 A ATOM 15 C LIG 1 5.165 -0.231 3.368 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 6.516 1.700 3.869 0.00 0.00 -0.327 N ATOM 17 H LIG 1 6.312 1.531 4.849 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 7.418 3.606 4.751 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 7.907 4.454 4.456 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 7.170 2.877 3.718 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 7.613 3.204 2.488 0.00 0.00 -0.370 N ATOM 22 H LIG 1 8.351 3.894 2.449 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 7.811 2.402 1.903 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -0.054 -1.022 -3.048 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -1.202 -0.022 -2.790 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.311 -0.206 -3.580 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -2.349 -1.036 -4.171 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -1.136 0.816 -1.891 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.571 0.428 -3.273 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 C LIG 1 -4.346 -0.399 -2.277 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -4.436 0.004 -0.934 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -5.131 -0.762 0.017 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.723 -1.963 -0.405 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.630 -2.381 -1.734 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.947 -1.604 -2.666 0.00 0.00 +0.005 A BRANCH 32 36 ATOM 36 C LIG 1 -5.244 -0.312 1.415 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -5.773 0.954 1.721 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -5.889 1.385 3.044 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.479 0.556 4.084 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.948 -0.701 3.803 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.834 -1.131 2.479 0.00 0.00 +0.008 A ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 42 ATOM 42 C LIG 1 -0.354 -2.332 -2.317 0.00 0.00 +0.152 C BRANCH 42 43 ATOM 43 C LIG 1 -1.363 -3.163 -3.066 0.00 0.00 +0.307 C ATOM 44 O LIG 1 -1.862 -2.858 -4.141 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -1.680 -4.309 -2.425 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -1.245 -4.421 -1.558 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 24 42 ENDBRANCH 2 24 TORSDOF 14