REMARK Name = BDB038105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.091 -2.697 -2.449 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.109 -3.341 -3.005 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.348 -3.106 -2.104 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.113 -3.451 -0.695 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.121 -2.842 -0.165 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.351 -3.120 -1.066 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -2.400 0.643 -2.289 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -1.551 1.331 -3.147 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -1.739 3.003 -3.520 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -0.548 0.598 -3.727 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.369 -0.718 -3.512 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.214 -1.329 -2.666 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.206 -0.670 -2.043 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -3.532 1.325 -1.768 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.381 2.327 -1.747 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.101 2.102 0.620 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.270 0.716 1.196 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.329 0.427 1.760 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.210 -0.183 1.076 0.00 0.00 -0.305 N ATOM 20 C LIG 1 -7.009 0.157 0.387 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -6.857 1.455 -0.112 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.680 1.820 -0.790 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -4.631 0.908 -0.998 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -4.814 -0.390 -0.527 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.974 -0.760 0.168 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.938 2.428 0.034 0.00 0.00 +0.061 A BRANCH 16 27 ATOM 27 O LIG 1 -10.200 2.929 0.764 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 -10.138 4.271 0.304 0.00 0.00 +0.324 C BRANCH 28 32 ATOM 29 C LIG 1 -9.045 5.674 3.663 0.00 0.00 +0.128 C ATOM 30 N LIG 1 -9.693 4.954 2.599 0.00 0.00 -0.316 N ATOM 31 H LIG 1 -10.159 4.077 2.813 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 -9.394 5.191 1.273 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -8.637 6.077 0.888 0.00 0.00 -0.272 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 16 27 BRANCH 19 34 ATOM 34 C LIG 1 -8.407 -1.524 1.630 0.00 0.00 +0.126 C BRANCH 34 35 ATOM 35 C LIG 1 -9.002 -2.493 0.604 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -9.233 -3.852 1.201 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -8.109 -4.851 1.303 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -9.223 -5.071 0.316 0.00 0.00 +0.004 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 39 ATOM 39 C LIG 1 2.263 -3.374 0.204 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 3.217 -2.155 0.240 0.00 0.00 +0.006 C ATOM 41 C LIG 1 2.528 -0.793 0.403 0.00 0.00 +0.024 C ATOM 42 C LIG 1 3.571 0.323 0.552 0.00 0.00 +0.105 C ATOM 43 N LIG 1 4.613 0.250 -0.491 0.00 0.00 -0.330 N ATOM 44 C LIG 1 4.418 -0.761 -1.532 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.260 -2.142 -0.899 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 5.884 0.725 -0.164 0.00 0.00 +0.030 A ATOM 47 C LIG 1 7.062 0.093 -0.601 0.00 0.00 +0.037 A ATOM 48 C LIG 1 8.285 0.630 -0.234 0.00 0.00 +0.051 A ATOM 49 C LIG 1 9.638 0.169 -0.528 0.00 0.00 +0.255 C ATOM 50 N LIG 1 10.497 1.065 0.052 0.00 0.00 -0.222 N ATOM 51 C LIG 1 9.816 2.029 0.742 0.00 0.00 +0.254 C ATOM 52 O LIG 1 10.254 2.932 1.427 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.895 -0.828 -1.174 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 8.393 1.765 0.541 0.00 0.00 +0.050 A ATOM 55 C LIG 1 7.277 2.433 0.987 0.00 0.00 +0.015 A ATOM 56 C LIG 1 6.028 1.904 0.625 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 11.939 0.864 0.084 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.329 0.287 1.451 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.622 -0.494 2.086 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.555 0.666 1.930 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.830 0.209 2.791 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.019 1.951 1.855 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.865 2.361 2.646 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.367 2.851 0.835 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.775 2.076 -0.333 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 13