REMARK Name = BDB010705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.444 -0.624 -0.450 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -0.224 -1.459 0.438 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.786 -1.945 1.252 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.608 -2.781 2.283 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -0.668 -3.139 2.435 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -1.717 -2.741 1.684 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 2.006 -1.491 0.871 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 -1.539 -1.882 0.661 0.00 0.00 +0.149 A ATOM 9 C LIG 1 1.812 -0.762 -0.216 0.00 0.00 +0.162 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 2.930 -0.200 -0.997 0.00 0.00 +0.106 A ATOM 11 N LIG 1 2.675 0.172 -2.271 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.711 0.658 -2.990 0.00 0.00 +0.112 A ATOM 13 C LIG 1 4.998 0.801 -2.499 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.262 0.416 -1.184 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.200 -0.098 -0.429 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.660 0.549 -0.613 0.00 0.00 +0.013 C ATOM 17 C LIG 1 7.246 -0.814 -0.237 0.00 0.00 +0.012 C ATOM 18 C LIG 1 6.691 1.504 0.583 0.00 0.00 +0.012 C ENDBRANCH 14 16 ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -0.955 -4.086 3.570 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -0.149 -4.564 4.352 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.267 -4.403 3.691 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -2.286 -5.017 4.452 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 5 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.626 -1.504 -0.106 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.548 -0.585 -0.509 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.010 -1.843 0.249 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.439 -1.190 1.562 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.301 -3.344 0.252 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.044 -4.103 -1.080 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.290 -4.951 -0.755 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.791 -3.759 0.085 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 1 31 ATOM 31 C LIG 1 -0.179 0.221 -1.452 0.00 0.00 +0.128 C BRANCH 31 35 ATOM 32 C LIG 1 -0.541 4.320 0.151 0.00 0.00 -0.074 C ATOM 33 C LIG 1 -1.625 3.327 0.491 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -1.222 1.863 0.266 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -0.460 1.690 -1.055 0.00 0.00 +0.013 C ATOM 36 C LIG 1 0.810 2.558 -1.027 0.00 0.00 +0.032 C ATOM 37 C LIG 1 0.563 3.952 -0.523 0.00 0.00 -0.027 C BRANCH 32 39 ATOM 38 C LIG 1 -1.863 6.455 -0.100 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -0.739 5.738 0.633 0.00 0.00 +0.027 C ENDBRANCH 32 39 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 10