REMARK Name = BDB004316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.243 0.369 0.405 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.218 -1.153 0.109 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.329 -1.056 -0.045 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -2.090 -2.208 0.606 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.588 -1.883 0.668 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.021 -1.094 -0.498 0.00 0.00 -0.315 N ATOM 7 C LIG 1 -3.240 -1.313 -1.713 0.00 0.00 +0.107 C ATOM 8 C LIG 1 -1.803 -0.817 -1.493 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.242 0.236 0.832 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.408 -0.940 -0.599 0.00 0.00 +0.121 A ATOM 11 N LIG 1 -6.193 -1.472 0.366 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 -7.535 -1.304 0.299 0.00 0.00 +0.117 A ATOM 13 C LIG 1 -8.192 -0.593 -0.695 0.00 0.00 -0.021 A ATOM 14 C LIG 1 -7.378 -0.030 -1.677 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -5.991 -0.194 -1.621 0.00 0.00 +0.044 A BRANCH 13 16 ATOM 16 C LIG 1 -9.698 -0.379 -0.721 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -10.199 0.857 0.074 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.260 0.504 1.563 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.192 -0.551 1.829 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.156 -1.610 0.962 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.883 -2.734 1.361 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.915 -3.858 0.543 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.239 -3.875 -0.670 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.522 -2.749 -1.076 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.478 -1.601 -0.265 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.480 2.155 -0.254 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.945 2.943 -1.319 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.298 4.130 -1.667 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.173 4.544 -0.959 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.696 3.771 0.096 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.344 2.585 0.448 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.608 -4.977 0.899 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -13.011 -4.828 1.771 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.208 0.848 1.490 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.265 0.810 -0.207 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.703 -0.178 -1.004 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.259 -0.912 -1.798 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.268 -0.203 -0.705 0.00 0.00 +0.045 A ATOM 39 C LIG 1 9.026 0.710 0.333 0.00 0.00 -0.017 A ATOM 40 C LIG 1 7.745 0.903 0.827 0.00 0.00 +0.013 A ATOM 41 C LIG 1 6.734 0.141 0.251 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.257 0.150 0.511 0.00 0.00 +0.036 C ATOM 43 C LIG 1 4.865 0.105 2.002 0.00 0.00 +0.030 C ATOM 44 C LIG 1 3.498 0.745 2.283 0.00 0.00 +0.085 C ATOM 45 N LIG 1 2.607 0.557 1.138 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 3.067 1.341 -0.021 0.00 0.00 +0.085 C ATOM 47 C LIG 1 4.597 1.364 -0.165 0.00 0.00 +0.030 C ATOM 48 C LIG 1 4.906 -1.174 -0.220 0.00 0.00 +0.240 C ATOM 49 O LIG 1 5.896 -1.417 -1.250 0.00 0.00 -0.491 OA ATOM 50 C LIG 1 7.008 -0.767 -0.782 0.00 0.00 +0.125 A ATOM 51 C LIG 1 8.275 -0.962 -1.293 0.00 0.00 +0.059 A ATOM 52 C LIG 1 10.308 1.348 0.750 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 16.722 0.040 -0.111 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.519 0.286 -0.148 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.640 -0.356 0.686 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.040 -1.052 1.300 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.300 -0.097 0.866 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.677 -0.653 1.770 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.701 1.000 -0.028 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.478 1.111 -1.339 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.946 1.365 -1.036 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7