REMARK Name = BDB043883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.228 0.581 -1.611 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.899 0.566 -0.294 0.00 0.00 +0.231 C ATOM 3 N LIG 1 -1.233 0.745 -1.485 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.728 1.172 -2.256 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.317 0.175 0.719 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.424 0.859 -0.330 0.00 0.00 +0.143 C BRANCH 6 7 ATOM 7 C LIG 1 -3.767 2.370 -0.284 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -3.371 3.116 -1.560 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -3.179 3.088 0.937 0.00 0.00 +0.009 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 N LIG 1 -4.053 0.181 0.827 0.00 0.00 -0.304 NA ATOM 11 H LIG 1 -3.368 -0.447 1.250 0.00 0.00 +0.123 HD BRANCH 10 12 ATOM 12 C LIG 1 -5.294 -0.509 0.473 0.00 0.00 +0.104 C BRANCH 12 13 ATOM 13 C LIG 1 -6.094 -1.043 1.698 0.00 0.00 +0.089 C BRANCH 13 15 ATOM 14 C LIG 1 -8.341 -0.013 1.345 0.00 0.00 +0.214 C ATOM 15 N LIG 1 -7.522 -1.125 1.345 0.00 0.00 -0.311 N ATOM 16 H LIG 1 -7.854 -1.967 0.893 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -7.963 1.100 1.683 0.00 0.00 -0.276 OA BRANCH 14 18 ATOM 18 C LIG 1 -9.750 -0.334 0.869 0.00 0.00 +0.098 C BRANCH 18 20 ATOM 19 C LIG 1 -11.033 1.316 2.331 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -10.772 0.813 0.911 0.00 0.00 -0.008 C ATOM 21 C LIG 1 -10.412 1.966 -0.026 0.00 0.00 +0.008 C ENDBRANCH 18 20 ENDBRANCH 14 18 ENDBRANCH 13 15 BRANCH 13 22 ATOM 22 C LIG 1 -5.632 -2.430 2.231 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -6.392 -2.795 3.517 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.132 -2.540 2.505 0.00 0.00 +0.009 C ENDBRANCH 13 22 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 0.949 1.834 -1.016 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 O LIG 1 0.788 1.935 0.407 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 0.179 1.223 0.703 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.440 2.007 -1.313 0.00 0.00 +0.129 C BRANCH 28 29 ATOM 29 C LIG 1 3.304 0.838 -0.885 0.00 0.00 +0.216 C ATOM 30 N LIG 1 4.591 1.199 -0.565 0.00 0.00 -0.304 N ATOM 31 H LIG 1 4.852 2.179 -0.502 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 2.933 -0.331 -0.902 0.00 0.00 -0.276 OA BRANCH 30 33 ATOM 33 C LIG 1 5.581 0.233 -0.093 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 6.565 1.027 0.787 0.00 0.00 +0.234 C ATOM 35 N LIG 1 7.154 0.302 1.797 0.00 0.00 -0.310 N ATOM 36 H LIG 1 6.983 -0.693 1.860 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 6.808 2.216 0.579 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 8.214 0.845 2.615 0.00 0.00 +0.139 C BRANCH 38 39 ATOM 39 C LIG 1 9.550 0.334 2.144 0.00 0.00 -0.030 A ATOM 40 C LIG 1 10.191 0.940 1.053 0.00 0.00 +0.005 A ATOM 41 C LIG 1 11.415 0.454 0.591 0.00 0.00 +0.000 A ATOM 42 C LIG 1 12.007 -0.644 1.212 0.00 0.00 +0.000 A ATOM 43 C LIG 1 11.375 -1.261 2.291 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.150 -0.776 2.754 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 6.297 -0.415 -1.289 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 7.246 -1.582 -0.956 0.00 0.00 -0.015 C ATOM 47 C LIG 1 7.966 -2.040 -2.229 0.00 0.00 +0.007 C ATOM 48 C LIG 1 6.514 -2.769 -0.329 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 0.582 0.340 -3.093 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -0.105 -0.883 -3.740 0.00 0.00 -0.015 C ATOM 51 C LIG 1 0.248 -2.193 -3.033 0.00 0.00 +0.007 C ATOM 52 C LIG 1 0.290 -0.972 -5.217 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 22