REMARK Name = BDB041439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.361 1.302 -0.902 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.231 0.597 -2.125 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.933 -0.107 -2.445 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.835 -0.739 -3.732 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.371 -0.509 -4.350 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.000 -0.115 -1.511 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.929 0.585 -0.295 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.399 0.453 -3.396 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.739 1.270 -0.016 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.619 2.049 -0.498 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 3.495 -0.030 2.124 0.00 0.00 +0.187 C ATOM 12 O LIG 1 4.222 -0.963 1.315 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 5.183 -0.407 0.520 0.00 0.00 +0.144 A ATOM 14 C LIG 1 5.155 0.853 -0.084 0.00 0.00 +0.099 A ATOM 15 N LIG 1 6.199 1.315 -0.837 0.00 0.00 -0.232 NA ATOM 16 C LIG 1 7.251 0.506 -1.052 0.00 0.00 +0.119 A ATOM 17 C LIG 1 7.330 -0.768 -0.511 0.00 0.00 +0.047 A ATOM 18 C LIG 1 3.983 1.813 0.028 0.00 0.00 +0.144 C ATOM 19 N LIG 1 2.669 1.155 0.013 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 6.283 -1.227 0.279 0.00 0.00 +0.051 A ATOM 21 C LIG 1 2.320 0.583 1.327 0.00 0.00 +0.129 C BRANCH 16 22 ATOM 22 N LIG 1 8.271 1.045 -1.844 0.00 0.00 -0.332 N ATOM 23 H LIG 1 7.928 1.986 -2.053 0.00 0.00 +0.147 HD ATOM 24 C LIG 1 8.490 0.298 -3.075 0.00 0.00 +0.127 C ENDBRANCH 16 22 BRANCH 11 26 ATOM 25 C LIG 1 2.290 0.038 4.385 0.00 0.00 +0.007 C ATOM 26 C LIG 1 3.004 -0.817 3.351 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -3.054 0.555 0.748 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -4.311 -0.246 0.352 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -5.290 0.225 -0.574 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.201 1.560 -1.263 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -6.402 -0.614 -0.822 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -7.491 -0.415 -1.634 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -8.277 -1.479 -1.548 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -7.695 -2.340 -0.696 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -8.349 -3.587 -0.396 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -6.513 -1.854 -0.204 0.00 0.00 +0.089 A ATOM 37 C LIG 1 -5.560 -2.349 0.682 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.464 -1.522 0.943 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.451 1.940 1.305 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -2.810 2.187 2.646 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.831 2.899 2.819 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.410 1.520 3.659 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.191 0.998 3.392 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9