REMARK Name = BDB020692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.215 -1.668 0.152 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.111 -0.231 0.458 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.416 0.509 0.614 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.131 0.313 0.629 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.252 -0.565 0.576 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.149 -1.933 0.332 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.407 -2.495 0.351 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.323 -1.459 0.625 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.597 -0.295 0.764 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.142 -2.477 0.108 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -4.878 -1.570 0.759 0.00 0.00 +0.021 A ATOM 12 S LIG 1 -5.909 -0.248 1.095 0.00 0.00 -0.093 S ATOM 13 C LIG 1 -7.283 -1.241 1.058 0.00 0.00 -0.004 A ATOM 14 C LIG 1 -8.672 -0.724 1.257 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -9.643 -1.915 1.410 0.00 0.00 +0.086 C ATOM 16 N LIG 1 -9.365 -3.013 0.461 0.00 0.00 -0.312 NA ATOM 17 H LIG 1 -9.336 -2.626 -0.482 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 -8.050 -3.624 0.733 0.00 0.00 +0.117 C ATOM 19 C LIG 1 -6.990 -2.564 0.792 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -5.582 -2.749 0.621 0.00 0.00 +0.021 A ENDBRANCH 8 11 BRANCH 1 23 ATOM 21 N LIG 1 3.023 -1.924 -1.383 0.00 0.00 -0.307 N ATOM 22 H LIG 1 2.552 -1.192 -1.904 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 2.508 -2.333 -0.180 0.00 0.00 +0.245 C ATOM 24 O LIG 1 3.020 -3.164 0.558 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 4.343 -2.299 -1.831 0.00 0.00 +0.145 C BRANCH 25 32 ATOM 26 C LIG 1 7.890 2.223 -0.928 0.00 0.00 +0.063 C ATOM 27 C LIG 1 7.021 1.014 -1.079 0.00 0.00 +0.016 A ATOM 28 N LIG 1 6.089 1.034 -2.085 0.00 0.00 -0.326 N ATOM 29 H LIG 1 6.004 1.846 -2.684 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 5.209 0.016 -2.348 0.00 0.00 +0.254 A ATOM 31 O LIG 1 4.374 0.110 -3.244 0.00 0.00 -0.268 OA ATOM 32 C LIG 1 5.305 -1.202 -1.476 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.228 -1.215 -0.487 0.00 0.00 -0.039 A ATOM 34 C LIG 1 6.447 -2.338 0.489 0.00 0.00 +0.044 C ATOM 35 C LIG 1 7.103 -0.068 -0.290 0.00 0.00 +0.024 A ENDBRANCH 25 32 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 4 36 ATOM 36 C LIG 1 -0.411 1.808 0.865 0.00 0.00 +0.101 C ATOM 37 C LIG 1 -0.339 2.063 2.383 0.00 0.00 +0.031 C BRANCH 36 38 ATOM 38 N LIG 1 0.454 2.714 0.068 0.00 0.00 -0.290 NA ATOM 39 C LIG 1 0.346 4.134 0.468 0.00 0.00 +0.113 C ATOM 40 C LIG 1 0.851 5.078 -0.633 0.00 0.00 +0.175 C ATOM 41 O LIG 1 0.054 5.013 -1.823 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -0.558 3.732 -2.017 0.00 0.00 +0.175 C ATOM 43 C LIG 1 0.242 2.576 -1.395 0.00 0.00 +0.113 C ENDBRANCH 36 38 ENDBRANCH 4 36 TORSDOF 6