REMARK Name = BDB003117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.765 -3.933 -0.591 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -2.213 -2.804 -0.495 0.00 0.00 +0.236 C ATOM 3 N LIG 1 -1.593 -1.584 -0.671 0.00 0.00 -0.226 N ATOM 4 C LIG 1 -2.508 -0.541 -0.466 0.00 0.00 +0.251 C ATOM 5 O LIG 1 -2.278 0.653 -0.560 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -3.838 -1.169 -0.116 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -5.018 -0.586 0.176 0.00 0.00 -0.002 C ATOM 8 C LIG 1 -3.573 -2.550 -0.159 0.00 0.00 +0.117 C ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -5.138 0.890 0.226 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -4.596 1.621 1.293 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.744 3.009 1.342 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.438 3.674 0.333 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.988 2.954 -0.726 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.842 1.566 -0.779 0.00 0.00 +0.008 A ENDBRANCH 7 9 BRANCH 7 15 ATOM 15 C LIG 1 -6.198 -1.447 0.455 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -6.730 -1.502 1.750 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -7.844 -2.299 2.022 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.437 -3.042 1.002 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.921 -2.986 -0.291 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.808 -2.190 -0.566 0.00 0.00 +0.008 A ENDBRANCH 7 15 BRANCH 3 21 ATOM 21 C LIG 1 -0.286 -1.416 -1.004 0.00 0.00 +0.101 C BRANCH 21 22 ATOM 22 C LIG 1 1.194 -1.223 -1.381 0.00 0.00 +0.023 C BRANCH 22 23 ATOM 23 C LIG 1 2.674 -1.028 -1.758 0.00 0.00 +0.019 C BRANCH 23 24 ATOM 24 C LIG 1 4.155 -0.832 -2.133 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 N LIG 1 5.562 -0.646 -2.492 0.00 0.00 -0.270 NA ATOM 26 C LIG 1 6.371 -1.319 -1.426 0.00 0.00 +0.094 C ATOM 27 C LIG 1 7.298 -0.783 -0.291 0.00 0.00 +0.108 C ATOM 28 N LIG 1 7.625 0.639 0.037 0.00 0.00 -0.306 N ATOM 29 C LIG 1 6.831 1.366 -1.003 0.00 0.00 +0.108 C ATOM 30 C LIG 1 5.920 0.758 -2.114 0.00 0.00 +0.094 C BRANCH 28 31 ATOM 31 C LIG 1 8.983 1.002 0.242 0.00 0.00 +0.032 A ATOM 32 C LIG 1 9.916 0.078 0.742 0.00 0.00 +0.043 A ATOM 33 C LIG 1 11.245 0.449 0.962 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 12.365 -0.710 1.566 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 11.671 1.748 0.703 0.00 0.00 +0.020 A ATOM 36 C LIG 1 10.759 2.686 0.228 0.00 0.00 +0.003 A ATOM 37 C LIG 1 9.428 2.316 0.007 0.00 0.00 +0.023 A ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 8