REMARK Name = BDB006721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.900 -0.400 0.048 0.00 0.00 -0.222 N ATOM 2 C LIG 1 1.532 -0.390 0.045 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.432 -0.929 0.769 0.00 0.00 +0.270 C ATOM 4 N LIG 1 -0.732 -0.486 0.064 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -0.360 0.338 -1.133 0.00 0.00 +0.149 C ATOM 6 O LIG 1 0.495 -1.639 1.758 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 1.110 0.306 -1.049 0.00 0.00 +0.031 A ATOM 8 C LIG 1 2.261 0.687 -1.727 0.00 0.00 +0.066 A ATOM 9 C LIG 1 2.394 1.438 -2.996 0.00 0.00 +0.068 C ATOM 10 N LIG 1 3.349 0.268 -1.065 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.059 -0.807 0.362 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.084 -0.482 -0.457 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.391 -0.816 -0.113 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.733 -1.480 1.048 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.037 -1.649 1.090 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.571 -1.095 -0.049 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.686 -1.844 1.950 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -3.957 -2.565 3.246 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.585 -0.597 -0.766 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.710 0.094 -2.068 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.417 -1.511 1.603 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.749 1.796 -1.048 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -1.135 2.461 -2.219 0.00 0.00 +0.130 A ATOM 24 F LIG 1 -1.164 1.788 -3.378 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -1.499 3.803 -2.219 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -1.480 4.509 -1.022 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 -1.930 6.168 -1.003 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -1.101 3.880 0.163 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.735 2.530 0.152 0.00 0.00 +0.010 A ENDBRANCH 5 22 BRANCH 1 31 ATOM 30 C LIG 1 5.118 -1.246 0.702 0.00 0.00 +0.241 A ATOM 31 C LIG 1 3.803 -0.899 1.021 0.00 0.00 +0.128 A ATOM 32 C LIG 1 3.409 -1.021 2.360 0.00 0.00 +0.034 A ATOM 33 C LIG 1 4.313 -1.482 3.313 0.00 0.00 +0.022 A ATOM 34 C LIG 1 5.591 -1.804 2.901 0.00 0.00 +0.115 A ATOM 35 N LIG 1 6.009 -1.699 1.625 0.00 0.00 -0.220 NA BRANCH 30 37 ATOM 36 C LIG 1 6.923 -1.429 -0.789 0.00 0.00 +0.279 C ATOM 37 O LIG 1 5.522 -1.254 -0.614 0.00 0.00 -0.478 OA ENDBRANCH 30 37 ENDBRANCH 1 31 TORSDOF 4