REMARK Name = BDB001391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.078 -0.675 -0.108 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.362 -0.947 -0.118 0.00 0.00 +0.192 C ATOM 3 C LIG 1 0.529 -1.634 -1.463 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.680 -1.621 -2.153 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.839 -2.169 -3.412 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.274 -2.769 -3.997 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.497 -2.825 -3.308 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.629 -2.266 -2.031 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.694 -1.008 -1.299 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -2.861 -0.887 -1.612 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 0.744 -1.852 1.062 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.666 -1.450 2.045 0.00 0.00 +0.008 A ATOM 13 C LIG 1 1.991 -2.283 3.119 0.00 0.00 +0.000 A ATOM 14 C LIG 1 1.400 -3.538 3.232 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.480 -3.959 2.277 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.152 -3.124 1.206 0.00 0.00 +0.008 A ENDBRANCH 2 11 BRANCH 1 17 ATOM 17 C LIG 1 -1.731 0.116 0.944 0.00 0.00 +0.192 C BRANCH 17 18 ATOM 18 C LIG 1 -3.034 -0.493 1.491 0.00 0.00 +0.328 C ATOM 19 O LIG 1 -3.841 0.124 2.181 0.00 0.00 -0.249 OA BRANCH 18 21 ATOM 20 C LIG 1 -4.313 -2.446 1.710 0.00 0.00 +0.280 C ATOM 21 O LIG 1 -3.121 -1.831 1.231 0.00 0.00 -0.467 OA ENDBRANCH 18 21 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C LIG 1 -1.857 1.628 0.656 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 -2.593 2.055 -0.589 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -1.880 2.413 -1.744 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.555 2.816 -2.897 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -3.942 2.860 -2.900 0.00 0.00 +0.117 A ATOM 27 C LIG 1 -4.669 2.514 -1.766 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -3.993 2.115 -0.611 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 -4.565 3.254 -4.048 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -5.521 3.137 -3.925 0.00 0.00 +0.292 HD ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 17 BRANCH 2 31 ATOM 31 O LIG 1 0.969 0.352 -0.013 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 2.157 0.590 -0.761 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 C LIG 1 2.725 1.964 -0.398 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 N LIG 1 3.512 1.948 0.827 0.00 0.00 -0.307 N ATOM 35 C LIG 1 3.060 2.348 2.076 0.00 0.00 +0.108 A ATOM 36 C LIG 1 1.680 2.817 2.366 0.00 0.00 +0.086 C ATOM 37 N LIG 1 4.018 2.250 2.977 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 5.125 1.801 2.312 0.00 0.00 +0.164 A ATOM 39 C LIG 1 4.832 1.599 0.989 0.00 0.00 +0.216 A BRANCH 39 40 ATOM 40 N LIG 1 5.707 1.125 -0.027 0.00 0.00 +0.075 N ATOM 41 O LIG 1 5.205 0.769 -1.098 0.00 0.00 -0.125 OA ATOM 42 O LIG 1 6.911 1.091 0.250 0.00 0.00 -0.125 OA ENDBRANCH 39 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 12