REMARK Name = BDB043646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.397 -0.651 0.053 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.034 -0.908 -1.339 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.715 -1.349 -1.946 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.207 -0.888 -1.913 0.00 0.00 +0.215 C ATOM 5 O LIG 1 -1.309 -1.217 -3.093 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.384 -0.452 -1.069 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.677 -0.488 -1.873 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -4.833 -0.189 -1.050 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -5.127 0.782 -0.938 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -5.449 -1.144 -0.270 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -5.032 -2.300 -0.200 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.647 -0.627 0.560 0.00 0.00 +0.165 C BRANCH 12 13 ATOM 13 N LIG 1 -7.616 0.051 -0.312 0.00 0.00 -0.288 N ATOM 14 H LIG 1 -8.064 -0.533 -1.000 0.00 0.00 +0.151 HD ATOM 15 C LIG 1 -7.485 1.371 -0.640 0.00 0.00 +0.303 C ATOM 16 N LIG 1 -8.526 1.903 -1.369 0.00 0.00 -0.281 N ATOM 17 C LIG 1 -8.528 3.342 -1.656 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -9.902 3.948 -1.348 0.00 0.00 +0.179 C ATOM 19 O LIG 1 -10.976 3.357 -2.097 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -10.694 2.032 -2.568 0.00 0.00 +0.179 C ATOM 21 C LIG 1 -9.805 1.227 -1.614 0.00 0.00 +0.137 C ATOM 22 O LIG 1 -6.499 2.017 -0.296 0.00 0.00 -0.253 OA ENDBRANCH 12 13 BRANCH 12 23 ATOM 23 C LIG 1 -7.303 -1.798 1.313 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -8.440 -1.373 2.215 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -9.771 -1.546 1.811 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.821 -1.145 2.639 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.550 -0.570 3.879 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.230 -0.394 4.291 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.178 -0.791 3.462 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 12 23 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 1.763 0.087 0.161 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 2.828 -0.687 -0.406 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 2.639 -0.824 -1.350 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 1.728 1.454 -0.533 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 4.072 1.789 0.044 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.165 0.828 -0.285 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 2.840 2.379 -0.074 0.00 0.00 +0.216 C ATOM 37 O LIG 1 2.651 3.579 0.103 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 5.307 2.554 0.157 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 C LIG 1 6.176 2.221 -1.078 0.00 0.00 +0.234 C ATOM 40 N LIG 1 7.258 3.055 -1.268 0.00 0.00 -0.310 N ATOM 41 H LIG 1 7.445 3.775 -0.583 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.941 1.261 -1.813 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 8.261 2.780 -2.275 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 9.409 2.007 -1.705 0.00 0.00 +0.027 A ATOM 45 C LIG 1 10.614 2.558 -1.302 0.00 0.00 +0.124 A ATOM 46 N LIG 1 11.603 1.819 -0.779 0.00 0.00 -0.218 NA ATOM 47 C LIG 1 11.386 0.501 -0.624 0.00 0.00 +0.128 A ATOM 48 C LIG 1 12.501 -0.324 -0.061 0.00 0.00 +0.088 C ATOM 49 N LIG 1 10.258 -0.132 -0.982 0.00 0.00 -0.240 NA ATOM 50 C LIG 1 9.294 0.640 -1.513 0.00 0.00 +0.121 A BRANCH 45 51 ATOM 51 N LIG 1 10.902 3.917 -1.465 0.00 0.00 -0.343 N ATOM 52 H LIG 1 10.967 4.152 -2.452 0.00 0.00 +0.144 HD ATOM 53 H LIG 1 10.204 4.501 -1.021 0.00 0.00 +0.144 HD ENDBRANCH 45 51 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 54 ATOM 54 C LIG 1 6.057 2.270 1.482 0.00 0.00 +0.015 C ATOM 55 C LIG 1 5.263 2.837 2.666 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 7.301 0.489 2.846 0.00 0.00 +0.004 C ATOM 57 C LIG 1 6.366 0.769 1.677 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 38 54 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 0.316 -1.921 0.934 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 1.075 -3.180 0.459 0.00 0.00 -0.009 C ATOM 60 C LIG 1 1.546 -3.992 1.682 0.00 0.00 +0.003 C ATOM 61 C LIG 1 2.267 -5.275 1.275 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.403 -6.139 0.366 0.00 0.00 +0.000 C ATOM 63 C LIG 1 0.923 -5.357 -0.852 0.00 0.00 +0.000 C ATOM 64 C LIG 1 0.204 -4.071 -0.450 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 21