REMARK Name = BDB031156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.586 -1.224 0.840 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.850 -1.437 2.172 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -1.521 -2.114 2.523 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.116 -0.544 2.893 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.589 0.209 1.969 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.280 -0.240 0.692 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.603 -2.041 0.514 0.00 0.00 +0.227 C ATOM 8 N LIG 1 -2.644 -1.612 -0.373 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -1.255 -2.046 -0.226 0.00 0.00 +0.144 C ATOM 10 C LIG 1 -0.656 -1.827 -1.610 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -1.360 -0.570 -2.108 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -2.757 -0.660 -1.479 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.262 -2.757 1.470 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 O LIG 1 -1.424 -0.566 -3.527 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.510 -0.535 -3.859 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -5.097 -1.736 0.343 0.00 0.00 +0.146 C BRANCH 16 20 ATOM 17 C LIG 1 -5.719 1.859 -0.047 0.00 0.00 +0.255 A ATOM 18 N LIG 1 -6.010 1.402 -1.267 0.00 0.00 -0.040 NA ATOM 19 O LIG 1 -5.803 0.035 -1.197 0.00 0.00 -0.355 OA ATOM 20 C LIG 1 -5.377 -0.302 0.053 0.00 0.00 +0.153 A ATOM 21 C LIG 1 -5.317 0.838 0.825 0.00 0.00 +0.115 A BRANCH 17 23 ATOM 22 C LIG 1 -6.244 4.003 -0.799 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -5.809 3.170 0.270 0.00 0.00 -0.478 OA ENDBRANCH 17 23 ENDBRANCH 16 20 BRANCH 16 24 ATOM 24 C LIG 1 -5.833 -2.813 -0.491 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -7.357 -2.672 -0.390 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -5.415 -2.937 -1.957 0.00 0.00 +0.008 C ENDBRANCH 16 24 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 27 ATOM 27 C LIG 1 1.536 1.287 2.322 0.00 0.00 +0.266 C ATOM 28 N LIG 1 2.050 2.118 1.317 0.00 0.00 -0.295 N ATOM 29 C LIG 1 1.713 1.996 -0.094 0.00 0.00 +0.132 C ATOM 30 O LIG 1 1.870 1.439 3.500 0.00 0.00 -0.268 OA BRANCH 28 31 ATOM 31 C LIG 1 3.162 2.998 1.658 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 4.502 2.406 1.282 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.079 1.402 2.072 0.00 0.00 +0.006 A ATOM 34 C LIG 1 6.308 0.839 1.721 0.00 0.00 +0.009 A ATOM 35 C LIG 1 6.984 1.266 0.572 0.00 0.00 -0.010 A ATOM 36 C LIG 1 6.407 2.268 -0.220 0.00 0.00 +0.009 A ATOM 37 C LIG 1 5.178 2.832 0.132 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 8.259 0.657 0.200 0.00 0.00 +0.042 A ATOM 39 C LIG 1 8.572 -0.664 -0.093 0.00 0.00 +0.053 A ATOM 40 C LIG 1 7.633 -1.818 -0.130 0.00 0.00 +0.067 C ATOM 41 N LIG 1 9.908 -0.900 -0.388 0.00 0.00 -0.252 NA ATOM 42 C LIG 1 10.580 0.226 -0.317 0.00 0.00 +0.156 A ATOM 43 S LIG 1 9.680 1.621 0.096 0.00 0.00 -0.075 S ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 10