REMARK Name = BDB004240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 0.846 -0.116 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.639 0.448 -0.329 0.00 0.00 -0.300 N ATOM 3 C LIG 1 0.686 1.431 -0.848 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -0.663 1.281 -0.156 0.00 0.00 +0.029 C ATOM 5 C LIG 1 -1.251 -0.118 -0.424 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.332 -0.522 0.616 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -3.309 -0.122 -0.336 0.00 0.00 -0.329 N ATOM 8 C LIG 1 -2.419 -0.127 -1.447 0.00 0.00 +0.113 C ATOM 9 C LIG 1 -0.187 -1.184 -0.715 0.00 0.00 +0.029 C ATOM 10 C LIG 1 1.110 -0.870 0.027 0.00 0.00 +0.108 C ATOM 11 O LIG 1 3.368 1.963 -0.453 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.681 0.122 -0.228 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.341 -0.006 1.000 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.703 0.298 1.133 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.448 0.744 0.033 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.795 0.845 -1.205 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.434 0.534 -1.331 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -8.926 1.130 0.138 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.933 -0.031 -0.074 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.040 -0.838 1.223 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -10.559 -0.055 2.305 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.037 1.206 2.427 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -10.350 1.872 3.614 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -9.864 3.159 3.828 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -9.077 3.792 2.875 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.779 3.136 1.682 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.262 1.837 1.443 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.704 -0.847 -1.336 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -8.947 -2.028 -1.348 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.752 -2.739 -2.536 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.304 -2.276 -3.728 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.050 -1.101 -3.736 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.247 -0.390 -2.549 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -10.142 3.843 4.974 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -10.857 3.381 5.446 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 3.913 -0.137 0.579 0.00 0.00 +0.181 C BRANCH 36 45 ATOM 37 N LIG 1 11.152 -0.793 0.240 0.00 0.00 -0.222 N ATOM 38 C LIG 1 10.420 -0.100 -0.687 0.00 0.00 +0.255 C ATOM 39 O LIG 1 10.791 0.743 -1.481 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.034 -0.539 -0.544 0.00 0.00 +0.050 A ATOM 41 C LIG 1 8.992 -1.456 0.501 0.00 0.00 +0.050 A ATOM 42 C LIG 1 7.820 -2.062 0.915 0.00 0.00 +0.019 A ATOM 43 C LIG 1 6.679 -1.681 0.224 0.00 0.00 -0.028 A ATOM 44 C LIG 1 5.266 -2.140 0.403 0.00 0.00 +0.120 C ATOM 45 N LIG 1 4.420 -1.173 -0.355 0.00 0.00 -0.286 NA ATOM 46 C LIG 1 5.334 -0.562 -1.368 0.00 0.00 +0.120 C ATOM 47 C LIG 1 6.721 -0.749 -0.831 0.00 0.00 -0.028 A ATOM 48 C LIG 1 7.905 -0.158 -1.246 0.00 0.00 +0.019 A ATOM 49 C LIG 1 10.354 -1.592 1.016 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.664 -2.296 1.957 0.00 0.00 -0.270 OA BRANCH 37 57 ATOM 51 O LIG 1 16.070 1.623 0.705 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.017 1.000 0.605 0.00 0.00 +0.219 C ATOM 53 N LIG 1 13.896 1.391 1.292 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.976 2.247 1.826 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.658 0.784 1.319 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.739 1.268 1.978 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.550 -0.540 0.551 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.471 -0.519 -0.665 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.903 -0.268 -0.209 0.00 0.00 +0.098 C ENDBRANCH 37 57 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 7