REMARK Name = BDB038026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.846 2.001 1.566 0.00 0.00 -0.300 N ATOM 2 C LIG 1 3.518 0.884 0.921 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.484 -0.061 0.293 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.174 -0.195 1.098 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.404 0.250 2.549 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.892 1.699 2.635 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.453 4.460 1.262 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.970 5.496 2.049 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.796 6.989 2.260 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.760 5.275 2.658 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.055 4.136 2.522 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.574 3.170 1.747 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.757 3.312 1.123 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.718 4.611 0.631 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.821 5.560 0.285 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.825 -0.937 -1.007 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.834 -0.452 -2.022 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.519 -1.284 -2.621 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.943 0.920 -2.232 0.00 0.00 -0.308 N ATOM 20 C LIG 1 10.915 1.391 -3.207 0.00 0.00 +0.152 C ATOM 21 C LIG 1 9.139 1.859 -1.523 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.211 1.392 -0.586 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.405 2.295 0.128 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.482 3.673 -0.090 0.00 0.00 +0.033 A ATOM 25 C LIG 1 8.435 4.132 -1.007 0.00 0.00 +0.025 A ATOM 26 C LIG 1 9.246 3.241 -1.721 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.077 -0.042 -0.343 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.767 -2.308 -0.853 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.845 -2.855 0.081 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 9.223 -6.310 -0.720 0.00 0.00 +0.128 C ATOM 31 N LIG 1 9.043 -4.895 -0.534 0.00 0.00 -0.316 N ATOM 32 H LIG 1 9.576 -4.248 -1.112 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 7.926 -4.381 0.087 0.00 0.00 +0.250 C ATOM 34 O LIG 1 7.069 -5.073 0.630 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.035 0.590 0.404 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -1.230 0.479 1.143 0.00 0.00 -0.301 NA ATOM 37 C LIG 1 -2.315 1.216 0.426 0.00 0.00 +0.095 C ATOM 38 C LIG 1 -3.168 -0.005 0.623 0.00 0.00 +0.027 C ATOM 39 C LIG 1 -4.177 -0.395 -0.403 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -5.172 0.023 0.555 0.00 0.00 -0.329 N ATOM 41 C LIG 1 -4.245 0.014 1.662 0.00 0.00 +0.116 C ATOM 42 C LIG 1 -1.924 -0.810 0.842 0.00 0.00 +0.095 C BRANCH 40 43 ATOM 43 C LIG 1 -6.548 -0.275 0.568 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.209 -0.639 -0.616 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.564 -0.903 -0.547 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.505 -1.288 -1.595 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.724 -1.447 -0.991 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.666 -1.135 0.340 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.564 -1.095 1.159 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.209 -1.433 -2.766 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.272 -0.811 0.634 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.667 -0.445 1.816 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.293 -0.175 1.771 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.949 -1.681 -1.740 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.684 -0.350 -1.931 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.134 0.749 -1.889 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.025 -0.447 -2.231 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.510 0.429 -2.371 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.809 -1.574 -2.235 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.012 -1.508 -2.470 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.104 -2.890 -2.002 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.881 -2.713 -1.113 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10