REMARK Name = BDB015227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.493 1.054 0.335 0.00 0.00 -0.014 A ATOM 2 C LIG 1 1.223 0.932 -0.253 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.191 0.223 0.372 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.416 -0.349 1.620 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.671 -0.242 2.222 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.701 0.449 1.583 0.00 0.00 +0.009 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 7.079 1.663 -1.669 0.00 0.00 -0.321 N ATOM 8 C LIG 1 5.796 1.935 -1.258 0.00 0.00 +0.070 A ATOM 9 C LIG 1 5.607 3.266 -1.620 0.00 0.00 +0.089 A ATOM 10 C LIG 1 4.384 3.887 -1.340 0.00 0.00 +0.030 A ATOM 11 C LIG 1 3.380 3.147 -0.699 0.00 0.00 +0.011 A ATOM 12 C LIG 1 3.570 1.802 -0.335 0.00 0.00 -0.016 A ATOM 13 N LIG 1 6.726 3.777 -2.229 0.00 0.00 -0.236 NA ATOM 14 C LIG 1 4.803 1.178 -0.619 0.00 0.00 +0.036 A ATOM 15 C LIG 1 7.590 2.791 -2.249 0.00 0.00 +0.200 A BRANCH 7 16 ATOM 16 C LIG 1 7.802 0.419 -1.508 0.00 0.00 +0.218 C BRANCH 16 20 ATOM 17 C LIG 1 9.155 0.806 2.015 0.00 0.00 +0.128 C ATOM 18 N LIG 1 8.294 0.624 0.874 0.00 0.00 -0.317 N ATOM 19 H LIG 1 7.305 0.819 0.986 0.00 0.00 +0.148 HD ATOM 20 C LIG 1 8.824 0.517 -0.397 0.00 0.00 +0.233 C ATOM 21 O LIG 1 10.031 0.484 -0.623 0.00 0.00 -0.274 OA ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 3 22 ATOM 22 O LIG 1 -0.991 0.203 -0.311 0.00 0.00 -0.489 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.884 -0.895 -0.079 0.00 0.00 +0.261 C BRANCH 23 24 ATOM 24 C LIG 1 -3.127 -0.430 0.694 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 O LIG 1 -2.827 -0.302 2.092 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -3.702 -0.322 2.537 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.275 -1.450 0.543 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 N LIG 1 -5.427 -1.135 1.422 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.390 -2.256 1.442 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.230 -2.389 0.190 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.474 -1.276 -0.636 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.277 -1.419 -1.776 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.846 -2.654 -2.087 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.619 -3.754 -1.264 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.817 0.051 -0.340 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.819 -3.622 -0.128 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.152 0.094 1.045 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 9