REMARK Name = BDB043142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.642 -3.434 -1.611 0.00 0.00 +0.038 C ATOM 2 C LIG 1 0.590 -2.125 -0.834 0.00 0.00 +0.156 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.806 -1.485 -0.950 0.00 0.00 +0.233 C ATOM 4 N LIG 1 -1.786 -2.115 -0.216 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -1.537 -2.877 0.408 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -1.016 -0.493 -1.647 0.00 0.00 -0.274 OA BRANCH 4 7 ATOM 7 C LIG 1 -3.187 -1.663 -0.179 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 -3.972 -2.460 -1.246 0.00 0.00 +0.028 C BRANCH 8 9 ATOM 9 C LIG 1 -5.353 -1.957 -1.714 0.00 0.00 -0.009 C ATOM 10 C LIG 1 -6.515 -2.417 -0.814 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -7.737 -1.498 -0.883 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.915 -0.901 -2.272 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.714 -0.052 -2.692 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -5.402 -0.456 -2.013 0.00 0.00 +0.003 C ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 C LIG 1 -3.721 -1.819 1.277 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 O LIG 1 -2.609 -1.865 2.194 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -2.069 -1.073 2.011 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -4.625 -0.658 1.708 0.00 0.00 +0.044 C BRANCH 18 19 ATOM 19 C LIG 1 -5.095 -0.809 3.157 0.00 0.00 +0.078 C BRANCH 19 20 ATOM 20 S LIG 1 -6.492 0.290 3.574 0.00 0.00 -0.106 S BRANCH 20 21 ATOM 21 C LIG 1 -5.705 1.869 3.360 0.00 0.00 +0.097 A ATOM 22 N LIG 1 -5.678 2.366 2.103 0.00 0.00 -0.249 NA ATOM 23 C LIG 1 -5.095 3.571 1.927 0.00 0.00 +0.112 A ATOM 24 C LIG 1 -4.522 4.305 2.952 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.558 3.776 4.237 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.159 2.537 4.449 0.00 0.00 +0.035 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 4 7 ENDBRANCH 2 3 BRANCH 2 27 ATOM 27 N LIG 1 1.566 -1.166 -1.339 0.00 0.00 -0.301 N ATOM 28 H LIG 1 1.182 -0.318 -1.748 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.883 -1.198 -0.935 0.00 0.00 +0.255 C ATOM 30 O LIG 1 3.341 -2.111 -0.249 0.00 0.00 -0.272 OA BRANCH 29 31 ATOM 31 C LIG 1 3.732 -0.020 -1.442 0.00 0.00 +0.267 C BRANCH 31 32 ATOM 32 O LIG 1 4.904 0.134 -0.629 0.00 0.00 -0.437 OA BRANCH 32 33 ATOM 33 C LIG 1 4.669 0.648 0.608 0.00 0.00 +0.404 C ATOM 34 N LIG 1 5.812 0.679 1.401 0.00 0.00 -0.267 N ATOM 35 C LIG 1 5.620 0.966 2.818 0.00 0.00 +0.112 C ATOM 36 C LIG 1 6.886 1.492 3.485 0.00 0.00 +0.037 C ATOM 37 C LIG 1 8.066 0.557 3.213 0.00 0.00 +0.054 C ATOM 38 C LIG 1 8.261 0.399 1.704 0.00 0.00 +0.037 C ATOM 39 C LIG 1 6.984 -0.115 1.044 0.00 0.00 +0.112 C ATOM 40 O LIG 1 3.567 1.043 0.974 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 N LIG 1 9.276 1.081 3.847 0.00 0.00 -0.327 NA ATOM 42 H LIG 1 10.074 0.489 3.611 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 9.493 2.006 3.478 0.00 0.00 +0.118 HD ENDBRANCH 37 41 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 C LIG 1 4.166 -0.317 -2.883 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 4.599 0.935 -3.614 0.00 0.00 -0.043 A ATOM 46 C LIG 1 5.889 1.452 -3.436 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.279 2.621 -4.091 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.383 3.283 -4.931 0.00 0.00 +0.000 A ATOM 49 C LIG 1 4.100 2.774 -5.117 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.707 1.607 -4.461 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 17