REMARK Name = BDB013444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.866 -1.440 -0.505 0.00 0.00 -0.031 A ATOM 2 C LIG 1 -0.078 -0.406 -0.606 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.244 -0.405 0.175 0.00 0.00 -0.039 A ATOM 4 C LIG 1 -1.449 -1.460 1.076 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.519 -2.495 1.179 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.635 -2.485 0.395 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.127 -1.379 -1.334 0.00 0.00 +0.144 C BRANCH 7 18 ATOM 8 C LIG 1 5.492 -1.341 -0.555 0.00 0.00 +0.191 C ATOM 9 O LIG 1 6.276 -0.202 -0.949 0.00 0.00 -0.470 OA ATOM 10 C LIG 1 5.923 1.017 -0.460 0.00 0.00 +0.242 A ATOM 11 C LIG 1 4.754 1.662 -0.810 0.00 0.00 +0.167 A ATOM 12 C LIG 1 4.513 2.951 -0.337 0.00 0.00 +0.035 A ATOM 13 C LIG 1 5.468 3.552 0.476 0.00 0.00 +0.022 A ATOM 14 C LIG 1 6.613 2.834 0.782 0.00 0.00 +0.115 A ATOM 15 S LIG 1 3.587 0.808 -1.784 0.00 0.00 +0.066 S ATOM 16 O LIG 1 4.248 0.218 -2.926 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 2.429 1.661 -1.967 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 3.106 -0.436 -0.741 0.00 0.00 -0.169 NA ATOM 19 N LIG 1 6.859 1.583 0.334 0.00 0.00 -0.220 NA ATOM 20 C LIG 1 4.131 -1.083 0.131 0.00 0.00 +0.154 C BRANCH 8 22 ATOM 21 C LIG 1 7.672 -2.642 -0.300 0.00 0.00 +0.007 C ATOM 22 C LIG 1 6.371 -2.210 0.365 0.00 0.00 +0.042 C ENDBRANCH 8 22 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 -2.219 0.766 0.062 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.674 0.309 -0.066 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -4.055 -0.363 -1.248 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -5.375 -0.809 -1.397 0.00 0.00 +0.117 A ATOM 27 N LIG 1 -5.977 -1.485 -2.424 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -7.249 -1.680 -2.098 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -7.442 -1.130 -0.883 0.00 0.00 -0.243 N ATOM 30 C LIG 1 -8.739 -1.182 -0.264 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -6.297 -0.568 -0.389 0.00 0.00 +0.130 A ATOM 32 C LIG 1 -5.979 0.112 0.789 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -4.641 0.517 0.935 0.00 0.00 +0.052 A BRANCH 32 34 ATOM 34 O LIG 1 -6.956 0.307 1.725 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -6.831 1.515 2.475 0.00 0.00 +0.277 C ENDBRANCH 32 34 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -1.882 1.771 1.176 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -2.523 3.112 0.940 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.511 3.507 1.542 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.896 3.859 0.005 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -1.103 3.448 -0.389 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 3 23 TORSDOF 9