REMARK Name = BDB036120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.587 0.274 0.381 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.344 0.630 -0.236 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.072 -0.876 -0.459 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.708 -1.244 -1.894 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.706 -0.736 -2.210 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.687 -0.909 -1.128 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.241 -1.862 -0.109 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.099 -1.510 0.550 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.558 -1.076 -0.091 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.197 0.222 2.245 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -3.064 0.751 1.621 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -2.395 1.778 2.195 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -2.874 2.207 3.373 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -3.934 1.696 4.027 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -4.613 0.681 3.450 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.902 -0.802 1.623 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.290 -0.426 1.680 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.141 -1.081 2.145 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -6.250 -2.082 3.115 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.500 -2.388 3.652 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.629 -1.699 3.213 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.824 -1.999 3.738 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.539 -0.717 2.235 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.827 0.257 -0.653 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -7.218 0.615 0.639 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.516 1.755 0.982 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -6.750 -1.121 -1.124 0.00 0.00 +0.132 C BRANCH 24 29 ATOM 28 C LIG 1 -7.948 1.979 -2.069 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.636 1.298 -1.680 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -5.562 2.319 -1.296 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 2.196 0.350 -0.566 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 3.740 0.444 -0.593 0.00 0.00 +0.003 C ATOM 33 C LIG 1 4.304 0.461 -2.027 0.00 0.00 +0.005 C ATOM 34 C LIG 1 5.700 -0.158 -2.146 0.00 0.00 +0.007 C ATOM 35 C LIG 1 6.605 0.138 -0.936 0.00 0.00 -0.022 C ATOM 36 C LIG 1 8.007 -0.486 -1.149 0.00 0.00 +0.021 C ATOM 37 C LIG 1 9.008 0.335 -0.310 0.00 0.00 +0.024 C ATOM 38 C LIG 1 9.239 -0.240 1.087 0.00 0.00 +0.019 C ATOM 39 C LIG 1 10.341 0.486 -1.045 0.00 0.00 +0.019 C ATOM 40 C LIG 1 8.298 1.673 -0.218 0.00 0.00 +0.139 C ATOM 41 O LIG 1 8.789 2.681 0.278 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 6.923 1.645 -0.838 0.00 0.00 +0.081 C ATOM 43 C LIG 1 5.941 -0.388 0.365 0.00 0.00 +0.007 C ATOM 44 C LIG 1 4.429 -0.627 0.255 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7