REMARK Name = BDB047410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.838 -1.926 -1.019 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.291 -2.656 0.049 0.00 0.00 +0.027 A ATOM 3 C LIG 1 1.087 -2.650 0.327 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.961 -1.917 -0.467 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.442 -1.198 -1.538 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.067 -1.208 -1.813 0.00 0.00 +0.027 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.151 -2.889 -0.615 0.00 0.00 +0.121 C ATOM 8 N LIG 1 -2.250 -1.947 -1.325 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -2.853 -0.963 -2.135 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.356 0.130 -2.418 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -4.254 -1.302 -2.665 0.00 0.00 +0.178 C ATOM 12 N LIG 1 -4.449 -2.754 -2.802 0.00 0.00 -0.306 NA ATOM 13 H LIG 1 -5.372 -2.928 -3.196 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 -4.352 -3.372 -1.480 0.00 0.00 +0.106 C BRANCH 7 15 ATOM 15 C LIG 1 -3.647 -2.274 0.717 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -4.554 -1.203 0.461 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.835 -0.435 1.627 0.00 0.00 +0.195 C BRANCH 17 21 ATOM 18 C LIG 1 -7.395 2.853 0.474 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -6.110 2.730 -0.058 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.285 1.667 0.312 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -5.733 0.705 1.227 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -7.023 0.831 1.758 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -7.849 1.897 1.384 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 -9.421 4.095 0.524 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -8.097 3.939 0.030 0.00 0.00 -0.495 OA ENDBRANCH 18 25 ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 O LIG 1 3.314 -1.826 -0.313 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.906 -2.567 0.755 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 5.415 -2.324 0.750 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 5.824 -1.049 1.490 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 5.116 0.117 1.096 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 5.434 0.626 -0.200 0.00 0.00 +0.198 C BRANCH 31 32 ATOM 32 C LIG 1 6.799 1.276 -0.261 0.00 0.00 +0.020 A ATOM 33 C LIG 1 7.052 2.517 0.353 0.00 0.00 +0.125 A ATOM 34 C LIG 1 8.333 3.074 0.278 0.00 0.00 +0.046 A ATOM 35 C LIG 1 9.359 2.408 -0.399 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.114 1.182 -1.008 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.841 0.619 -0.940 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 O LIG 1 5.984 3.107 0.977 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 6.235 4.278 1.739 0.00 0.00 +0.277 C ENDBRANCH 33 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 14