REMARK Name = BDB052466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.435 -1.509 1.162 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -1.083 -1.486 0.901 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -0.569 -0.750 0.443 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.522 -2.650 1.355 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -1.591 -3.350 1.882 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -1.472 -4.572 2.440 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -0.207 -5.051 2.433 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.920 -4.402 1.918 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 2.576 -5.325 2.042 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 0.793 -3.125 1.339 0.00 0.00 +0.073 A ATOM 11 N LIG 1 -2.755 -2.646 1.760 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.242 1.594 0.168 0.00 0.00 -0.033 A ATOM 13 C LIG 1 -5.667 0.385 0.729 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.739 -0.612 1.046 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -3.367 -0.429 0.815 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -2.946 0.787 0.260 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -3.873 1.787 -0.057 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 -6.240 2.685 -0.163 0.00 0.00 +0.119 C BRANCH 18 20 ATOM 19 C LIG 1 -6.972 4.352 -1.736 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -6.171 3.138 -1.565 0.00 0.00 -0.304 NA ATOM 21 C LIG 1 -6.645 2.099 -2.483 0.00 0.00 +0.104 C ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 10 22 ATOM 22 N LIG 1 1.782 -2.327 0.785 0.00 0.00 -0.325 N ATOM 23 C LIG 1 2.709 -1.709 1.748 0.00 0.00 +0.120 C ATOM 24 C LIG 1 3.650 -0.722 1.014 0.00 0.00 +0.104 C ATOM 25 N LIG 1 4.376 -1.266 -0.168 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 3.930 -2.644 -0.477 0.00 0.00 +0.104 C ATOM 27 C LIG 1 2.393 -2.816 -0.468 0.00 0.00 +0.120 C BRANCH 25 28 ATOM 28 C LIG 1 5.848 -1.253 0.047 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 6.413 0.173 -0.021 0.00 0.00 +0.233 C ATOM 30 N LIG 1 5.681 0.973 -0.868 0.00 0.00 -0.264 N ATOM 31 H LIG 1 4.835 0.581 -1.262 0.00 0.00 +0.157 HD ATOM 32 O LIG 1 7.427 0.474 0.600 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 5.974 2.279 -1.114 0.00 0.00 +0.164 A ATOM 34 S LIG 1 4.853 3.060 -2.141 0.00 0.00 -0.061 S ATOM 35 C LIG 1 5.772 4.503 -2.011 0.00 0.00 +0.068 A ATOM 36 C LIG 1 6.862 4.282 -1.196 0.00 0.00 +0.120 A ATOM 37 N LIG 1 6.972 3.004 -0.684 0.00 0.00 -0.233 NA ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 10 22 TORSDOF 7