REMARK Name = BDB054083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 -0.045 -1.288 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -1.176 -0.327 -0.013 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -2.513 -0.712 0.020 0.00 0.00 +0.152 A ATOM 4 O LIG 1 -3.240 -1.040 1.146 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 -4.554 -1.254 0.745 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -4.674 -1.294 -0.765 0.00 0.00 +0.117 C ATOM 7 C LIG 1 -4.945 -2.709 -1.290 0.00 0.00 +0.033 C ATOM 8 C LIG 1 -5.829 -0.353 -1.099 0.00 0.00 +0.169 C ATOM 9 O LIG 1 -5.776 0.490 -1.999 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 -7.120 -0.576 -0.328 0.00 0.00 +0.192 C ATOM 11 C LIG 1 -6.931 -1.235 1.024 0.00 0.00 +0.177 C ATOM 12 O LIG 1 -7.870 -1.720 1.650 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -5.574 -1.267 1.609 0.00 0.00 +0.090 C ATOM 14 C LIG 1 -3.296 -0.830 -1.139 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -2.740 -0.594 -2.379 0.00 0.00 +0.128 A ATOM 16 C LIG 1 -1.409 -0.199 -2.461 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.407 -0.210 1.265 0.00 0.00 +0.251 C ATOM 18 N LIG 1 0.957 -0.107 1.156 0.00 0.00 -0.307 N ATOM 19 H LIG 1 1.383 -0.176 0.238 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -0.972 -0.203 2.353 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 1.825 0.002 2.302 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 3.163 0.578 1.894 0.00 0.00 -0.022 A ATOM 23 C LIG 1 3.339 1.964 1.624 0.00 0.00 -0.013 A ATOM 24 C LIG 1 4.614 2.418 1.207 0.00 0.00 -0.017 A ATOM 25 C LIG 1 4.821 3.780 0.934 0.00 0.00 +0.008 A ATOM 26 C LIG 1 3.785 4.704 1.060 0.00 0.00 +0.001 A ATOM 27 C LIG 1 2.528 4.276 1.461 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.670 1.506 1.061 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.495 0.141 1.310 0.00 0.00 -0.046 A ATOM 30 C LIG 1 2.308 2.926 1.739 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.241 -0.311 1.726 0.00 0.00 +0.009 A BRANCH 29 32 ATOM 32 C LIG 1 6.635 -0.825 1.109 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 6.943 -1.103 -0.368 0.00 0.00 +0.016 C BRANCH 33 34 ATOM 34 C LIG 1 5.825 -1.820 -1.123 0.00 0.00 +0.121 C BRANCH 34 35 ATOM 35 C LIG 1 5.602 -3.211 -0.607 0.00 0.00 +0.305 C ATOM 36 O LIG 1 4.746 -3.557 0.188 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 6.493 -4.097 -1.094 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 6.241 -4.945 -0.676 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 39 ATOM 39 C LIG 1 -7.885 0.716 -0.171 0.00 0.00 +0.148 C ATOM 40 O LIG 1 -7.623 1.513 0.731 0.00 0.00 -0.296 OA ATOM 41 C LIG 1 -8.957 1.011 -1.187 0.00 0.00 +0.087 C ENDBRANCH 10 39 BRANCH 1 43 ATOM 42 C LIG 1 0.826 1.647 -1.906 0.00 0.00 +0.277 C ATOM 43 O LIG 1 0.685 0.306 -1.424 0.00 0.00 -0.494 OA ENDBRANCH 1 43 BRANCH 15 44 ATOM 44 O LIG 1 -3.489 -0.793 -3.495 0.00 0.00 -0.506 OA ATOM 45 H LIG 1 -3.079 -0.321 -4.243 0.00 0.00 +0.292 HD ENDBRANCH 15 44 TORSDOF 11