REMARK Name = BDB007982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 -0.570 1.119 0.00 0.00 +0.180 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.954 0.770 0.960 0.00 0.00 +0.063 C ATOM 3 C LIG 1 2.042 0.873 -0.265 0.00 0.00 +0.027 C ATOM 4 C LIG 1 0.823 -0.046 -0.165 0.00 0.00 +0.085 C ATOM 5 N LIG 1 0.056 0.245 1.055 0.00 0.00 -0.294 NA ATOM 6 C LIG 1 0.880 -0.013 2.246 0.00 0.00 +0.085 C ATOM 7 C LIG 1 2.135 0.862 2.255 0.00 0.00 +0.027 C BRANCH 2 8 ATOM 8 C LIG 1 3.795 -0.507 0.907 0.00 0.00 +0.166 C ATOM 9 O LIG 1 3.473 -1.520 1.529 0.00 0.00 -0.292 OA BRANCH 8 13 ATOM 10 C LIG 1 7.399 -0.747 -1.466 0.00 0.00 +0.122 A ATOM 11 C LIG 1 6.959 -1.826 -0.698 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.789 -1.732 0.062 0.00 0.00 +0.015 A ATOM 13 C LIG 1 5.038 -0.550 0.069 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.484 0.533 -0.698 0.00 0.00 +0.015 A ATOM 15 C LIG 1 6.659 0.435 -1.458 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 8.559 -0.973 -2.152 0.00 0.00 -0.480 OA BRANCH 16 17 ATOM 17 C LIG 1 8.986 -0.004 -3.114 0.00 0.00 +0.317 C BRANCH 17 20 ATOM 18 C LIG 1 11.156 3.023 -1.321 0.00 0.00 +0.106 C ATOM 19 C LIG 1 10.387 1.956 -1.962 0.00 0.00 -0.102 C ATOM 20 C LIG 1 9.757 1.075 -2.482 0.00 0.00 -0.062 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.232 -0.144 0.077 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -3.314 -0.999 -0.127 0.00 0.00 -0.293 N ATOM 23 O LIG 1 -2.168 0.921 -0.547 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.658 -2.130 0.733 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 C LIG 1 -3.273 -3.427 0.083 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.059 -4.208 0.524 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -3.434 -4.715 0.852 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 22 24 BRANCH 22 28 ATOM 28 C LIG 1 -4.287 -0.633 -1.160 0.00 0.00 +0.182 C BRANCH 28 29 ATOM 29 C LIG 1 -5.306 0.348 -0.597 0.00 0.00 +0.127 A ATOM 30 N LIG 1 -4.848 1.617 -0.363 0.00 0.00 -0.309 N ATOM 31 H LIG 1 -3.863 1.832 -0.510 0.00 0.00 +0.170 HD ATOM 32 C LIG 1 -5.634 2.595 0.169 0.00 0.00 +0.257 A ATOM 33 O LIG 1 -5.229 3.726 0.406 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -7.024 2.190 0.438 0.00 0.00 +0.064 A ATOM 35 C LIG 1 -7.955 3.206 1.015 0.00 0.00 +0.202 C ATOM 36 O LIG 1 -9.179 2.619 1.488 0.00 0.00 -0.375 OA ATOM 37 C LIG 1 -9.724 1.692 0.547 0.00 0.00 +0.166 C ATOM 38 C LIG 1 -8.796 0.486 0.405 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -7.375 0.924 0.159 0.00 0.00 +0.056 A ATOM 40 N LIG 1 -6.525 -0.025 -0.358 0.00 0.00 -0.237 NA ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 1 21 TORSDOF 11