REMARK Name = BDB001294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.068 -0.813 1.488 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -0.738 -0.886 0.708 0.00 0.00 +0.116 C ATOM 3 N LIG 1 0.240 0.127 1.109 0.00 0.00 -0.285 N ATOM 4 C LIG 1 1.394 0.213 0.343 0.00 0.00 +0.302 C ATOM 5 N LIG 1 2.254 1.211 0.719 0.00 0.00 -0.295 N ATOM 6 H LIG 1 1.789 2.023 1.092 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 1.610 -0.529 -0.611 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 0.117 0.611 2.479 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -1.233 1.286 2.687 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.364 0.658 1.859 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.262 -1.593 0.819 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 -3.108 -3.116 1.079 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -2.122 -3.873 0.417 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -1.965 -5.242 0.658 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.795 -5.891 1.564 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.788 -5.174 2.221 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.944 -3.805 1.980 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 O LIG 1 -4.476 -1.172 1.464 0.00 0.00 -0.384 OA ATOM 19 H LIG 1 -4.322 -1.188 2.423 0.00 0.00 +0.211 HD ENDBRANCH 11 18 BRANCH 11 20 ATOM 20 C LIG 1 -3.495 -1.374 -0.704 0.00 0.00 +0.040 C BRANCH 20 21 ATOM 21 C LIG 1 -3.687 0.049 -1.245 0.00 0.00 +0.005 C BRANCH 21 22 ATOM 22 C LIG 1 -4.931 0.779 -0.742 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -5.135 2.100 -1.478 0.00 0.00 +0.160 C BRANCH 23 24 ATOM 24 O LIG 1 -6.284 2.747 -0.932 0.00 0.00 -0.380 OA BRANCH 24 26 ATOM 25 C LIG 1 -7.283 3.859 -2.852 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -6.556 4.013 -1.528 0.00 0.00 +0.156 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 3.508 1.490 0.006 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 4.505 0.318 0.148 0.00 0.00 +0.027 C BRANCH 28 29 ATOM 29 C LIG 1 5.940 0.630 -0.334 0.00 0.00 -0.009 C ATOM 30 C LIG 1 6.150 0.306 -1.831 0.00 0.00 +0.003 C ATOM 31 C LIG 1 6.919 -0.991 -2.059 0.00 0.00 +0.000 C ATOM 32 C LIG 1 8.300 -0.960 -1.408 0.00 0.00 +0.000 C ATOM 33 C LIG 1 8.335 -0.171 -0.100 0.00 0.00 +0.000 C ATOM 34 C LIG 1 6.962 -0.109 0.556 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.265 1.957 -1.451 0.00 0.00 +0.100 C BRANCH 35 36 ATOM 36 N LIG 1 2.237 3.005 -1.552 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 1.343 2.590 -1.290 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 2.429 3.740 -0.876 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 5 27 TORSDOF 14