REMARK Name = BDB041198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.237 -0.697 0.844 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.250 -1.505 1.222 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.196 -1.630 1.900 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.622 -0.967 0.813 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.357 -0.517 -0.221 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.690 -0.718 -0.169 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.328 -1.392 0.806 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.561 -1.818 1.827 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.471 -0.278 -1.331 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -5.487 0.706 -1.242 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.194 1.059 -2.409 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -5.901 0.475 -3.643 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -4.892 -0.475 -3.736 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.185 -0.845 -2.592 0.00 0.00 +0.013 A BRANCH 10 15 ATOM 15 N LIG 1 -5.780 1.322 -0.001 0.00 0.00 -0.335 N ATOM 16 C LIG 1 -6.999 0.774 0.596 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -5.713 2.782 -0.027 0.00 0.00 +0.129 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.992 -2.544 4.081 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.367 -2.063 2.898 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.322 -0.223 -0.410 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.825 -0.109 -0.271 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.384 0.818 0.619 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.771 0.923 0.759 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.626 0.113 0.002 0.00 0.00 +0.017 A ATOM 25 C LIG 1 4.068 -0.829 -0.872 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.680 -0.937 -1.010 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 6.074 0.247 0.166 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.981 0.447 -0.854 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.686 0.629 -2.255 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.234 0.513 -0.307 0.00 0.00 +0.119 A ATOM 31 C LIG 1 8.058 0.386 1.059 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.705 0.238 1.327 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.094 0.402 2.145 0.00 0.00 +0.436 C ATOM 34 F LIG 1 10.350 0.575 1.642 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.124 -0.758 2.852 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.898 1.409 3.036 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8