REMARK Name = BDB051394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.429 2.251 -1.443 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.523 3.277 -1.611 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -1.753 4.211 -0.426 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.251 4.104 -2.872 0.00 0.00 +0.025 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 S LIG 1 -0.756 0.709 -2.134 0.00 0.00 +0.061 S ATOM 6 O LIG 1 -1.482 0.905 -3.371 0.00 0.00 -0.153 OA ATOM 7 O LIG 1 0.468 -0.061 -2.109 0.00 0.00 -0.153 OA BRANCH 5 8 ATOM 8 C LIG 1 -1.879 -0.048 -0.974 0.00 0.00 +0.109 A ATOM 9 C LIG 1 -3.257 0.126 -1.134 0.00 0.00 +0.078 A ATOM 10 C LIG 1 -4.143 -0.487 -0.243 0.00 0.00 +0.164 A ATOM 11 C LIG 1 -3.645 -1.278 0.813 0.00 0.00 +0.162 A ATOM 12 C LIG 1 -2.264 -1.472 0.938 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -1.382 -0.873 0.035 0.00 0.00 +0.032 A BRANCH 11 14 ATOM 14 O LIG 1 -4.580 -1.809 1.667 0.00 0.00 -0.491 OA ATOM 15 C LIG 1 -4.152 -2.857 2.527 0.00 0.00 +0.277 C ENDBRANCH 11 14 BRANCH 10 16 ATOM 16 O LIG 1 -5.506 -0.351 -0.314 0.00 0.00 -0.488 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.061 -0.010 -1.586 0.00 0.00 +0.231 C BRANCH 17 18 ATOM 18 C LIG 1 -7.568 -0.267 -1.554 0.00 0.00 +0.069 C BRANCH 18 19 ATOM 19 C LIG 1 -7.934 -1.722 -1.865 0.00 0.00 +0.163 C BRANCH 19 20 ATOM 20 O LIG 1 -7.257 -2.683 -1.065 0.00 0.00 -0.383 OA ATOM 21 C LIG 1 -7.724 -2.733 0.277 0.00 0.00 +0.193 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 0.399 2.246 -0.191 0.00 0.00 +0.130 C BRANCH 22 23 ATOM 23 C LIG 1 1.853 2.745 -0.414 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 N LIG 1 1.881 3.998 -1.207 0.00 0.00 -0.324 NA ATOM 25 H LIG 1 2.828 4.121 -1.579 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 1.323 3.812 -2.046 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.833 1.717 -1.054 0.00 0.00 +0.133 C BRANCH 27 28 ATOM 28 O LIG 1 4.118 2.334 -1.261 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 4.293 2.919 -0.505 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 3.025 0.395 -0.290 0.00 0.00 +0.045 C BRANCH 30 31 ATOM 31 C LIG 1 4.097 0.347 0.812 0.00 0.00 +0.074 C ATOM 32 C LIG 1 3.879 1.338 1.953 0.00 0.00 +0.017 C BRANCH 31 35 ATOM 33 N LIG 1 5.392 -1.473 1.791 0.00 0.00 -0.315 N ATOM 34 H LIG 1 6.184 -0.967 1.418 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.129 -1.058 1.419 0.00 0.00 +0.216 C ATOM 36 O LIG 1 3.115 -1.717 1.623 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 5.603 -2.816 2.288 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 7.044 -3.065 2.731 0.00 0.00 +0.018 C BRANCH 38 40 ATOM 39 C LIG 1 8.208 -2.491 0.512 0.00 0.00 +0.004 C ATOM 40 C LIG 1 7.981 -3.521 1.607 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 20