REMARK Name = BDB016101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.727 -0.150 0.418 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.475 0.108 0.845 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.502 -0.791 0.593 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -0.215 -1.993 -0.062 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.102 -2.160 -0.455 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.083 -1.263 -0.244 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.105 1.630 0.506 0.00 0.00 -0.014 A ATOM 8 C LIG 1 4.101 0.680 0.255 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.771 0.859 0.692 0.00 0.00 +0.020 A ATOM 10 C LIG 1 2.481 2.043 1.396 0.00 0.00 +0.011 A ATOM 11 C LIG 1 3.466 2.999 1.651 0.00 0.00 +0.001 A ATOM 12 C LIG 1 4.770 2.794 1.206 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 9.371 -0.514 -0.865 0.00 0.00 +0.172 C ATOM 14 N LIG 1 8.348 0.454 -0.554 0.00 0.00 -0.274 N ATOM 15 N LIG 1 8.620 1.765 -0.672 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.477 2.353 -0.307 0.00 0.00 +0.142 A ATOM 17 C LIG 1 6.468 1.425 0.044 0.00 0.00 +0.020 A ATOM 18 C LIG 1 7.076 0.198 -0.128 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -1.172 -3.062 -0.270 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -1.307 -3.797 -1.431 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -2.311 -4.694 -1.198 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -2.824 -5.683 -2.114 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -2.841 -4.596 0.034 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.140 -3.610 0.601 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -1.801 -0.466 1.006 0.00 0.00 -0.314 N ATOM 26 C LIG 1 -2.794 -0.316 -0.074 0.00 0.00 +0.111 C ATOM 27 C LIG 1 -3.587 0.951 0.286 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -3.399 1.051 1.798 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -1.938 0.645 1.953 0.00 0.00 +0.107 C BRANCH 27 30 ATOM 30 C LIG 1 -5.042 0.865 -0.159 0.00 0.00 +0.110 C BRANCH 30 31 ATOM 31 N LIG 1 -5.716 2.145 0.115 0.00 0.00 -0.194 NA ATOM 32 H LIG 1 -5.798 2.412 1.098 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 S LIG 1 -7.166 2.450 -0.685 0.00 0.00 +0.027 S ATOM 34 O LIG 1 -7.778 1.181 -1.009 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -7.847 3.446 0.109 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 -6.590 3.225 -2.180 0.00 0.00 +0.214 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 3 25 TORSDOF 7