REMARK Name = BDB047228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.040 -3.154 0.809 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -2.289 -3.091 1.604 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -2.515 -4.437 2.348 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -2.097 -5.644 1.614 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -1.182 -5.938 1.962 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.953 -5.371 0.172 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.943 -4.240 -0.088 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.136 -4.321 -1.013 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 0.989 0.479 0.009 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.311 -0.188 -1.013 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.346 -1.397 -0.765 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.344 -1.948 0.519 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.360 -1.294 1.536 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.018 -0.083 1.285 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 1.571 1.657 -0.366 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 2.369 2.329 0.612 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 2.987 3.568 -0.033 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 3.996 3.211 -1.119 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 5.100 2.537 -0.519 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 6.077 2.160 -1.496 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 8.359 1.083 -1.649 0.00 0.00 +0.125 A ATOM 22 C LIG 1 7.213 1.370 -0.880 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.132 0.877 0.433 0.00 0.00 +0.009 A ATOM 24 C LIG 1 8.171 0.125 0.980 0.00 0.00 +0.001 A ATOM 25 C LIG 1 9.304 -0.147 0.219 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.399 0.330 -1.091 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 9.480 1.282 -3.748 0.00 0.00 +0.277 C ATOM 28 O LIG 1 8.356 1.581 -2.929 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -2.469 -1.921 2.597 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.814 -1.862 3.088 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.733 -1.151 2.361 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -4.517 -0.545 1.115 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -5.523 0.172 0.438 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -5.309 0.765 -0.811 0.00 0.00 -0.327 N ATOM 35 C LIG 1 -6.312 1.734 -1.271 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -7.710 1.174 -1.075 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -7.947 0.954 0.409 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -6.794 0.224 1.054 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -7.012 -0.375 2.307 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -5.987 -1.058 2.952 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -3.959 0.936 -1.385 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 -3.171 2.082 -0.732 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 O LIG 1 -3.644 3.351 -1.186 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 -3.186 4.026 -0.655 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15