REMARK Name = BDB010631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.920 0.680 -1.630 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.528 0.147 -0.412 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.613 -0.521 0.114 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.555 -0.471 -0.901 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.763 -1.056 -0.847 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.965 -1.706 0.308 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -3.127 -1.808 1.357 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.923 -1.196 1.288 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.112 0.247 -1.969 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.274 -2.388 0.422 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -6.148 -2.305 -0.596 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.023 -1.816 -1.467 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.232 -3.003 -0.236 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.242 -3.155 -0.905 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.019 -3.521 1.018 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.711 -3.090 1.417 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.074 -1.302 2.467 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.795 -0.181 3.265 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.015 -0.302 4.395 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.359 1.087 5.350 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.549 -1.536 4.755 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.263 -2.663 3.988 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.550 -2.546 2.857 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.130 2.898 -1.896 0.00 0.00 +0.157 C ATOM 25 N LIG 1 -0.114 1.485 -2.370 0.00 0.00 -0.287 N ATOM 26 C LIG 1 -0.310 1.391 -3.833 0.00 0.00 +0.136 C ATOM 27 C LIG 1 0.701 2.294 -4.550 0.00 0.00 +0.179 C ATOM 28 O LIG 1 0.563 3.687 -4.231 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -0.178 3.922 -3.022 0.00 0.00 +0.189 C BRANCH 24 33 ATOM 30 C LIG 1 -0.030 4.034 2.942 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -0.620 3.850 1.592 0.00 0.00 +0.046 A ATOM 32 N LIG 1 0.199 3.430 0.557 0.00 0.00 -0.247 NA ATOM 33 C LIG 1 -0.484 3.348 -0.571 0.00 0.00 +0.101 A ATOM 34 S LIG 1 -2.158 3.738 -0.429 0.00 0.00 -0.078 S ATOM 35 C LIG 1 -1.936 4.062 1.236 0.00 0.00 +0.070 A ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 0.816 0.197 0.141 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 1.594 -1.127 -0.007 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.859 -1.120 0.875 0.00 0.00 +0.005 C ATOM 39 C LIG 1 4.104 -0.704 0.098 0.00 0.00 +0.003 C ATOM 40 C LIG 1 4.401 -1.656 -1.075 0.00 0.00 -0.014 C ATOM 41 C LIG 1 5.434 -2.716 -0.688 0.00 0.00 +0.007 C ATOM 42 C LIG 1 3.131 -2.331 -1.622 0.00 0.00 +0.003 C ATOM 43 C LIG 1 1.918 -1.418 -1.487 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6