REMARK Name = BDB046268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.870 -1.296 -0.390 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.079 -1.207 0.661 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.424 -1.581 0.406 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.365 -1.474 1.457 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.003 -1.018 2.725 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.689 -0.661 2.977 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.776 -2.045 -0.889 0.00 0.00 +0.060 A ATOM 8 C LIG 1 0.806 -2.190 -1.884 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.260 -0.755 1.959 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.511 -1.823 -1.634 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.251 -0.952 -0.130 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -2.934 0.202 -1.192 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -1.893 1.030 -1.763 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.883 -0.506 -2.034 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -5.279 2.958 1.599 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -5.905 2.384 0.487 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -5.200 1.541 -0.373 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -3.856 1.270 -0.112 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -3.211 1.857 0.980 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -3.927 2.697 1.838 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -5.534 4.274 3.560 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -6.088 3.760 2.355 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -3.105 -2.114 0.237 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -4.433 -1.730 0.853 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -4.553 -1.335 2.008 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -5.519 -1.834 0.030 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -6.381 -1.452 0.402 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -5.388 -1.747 -0.977 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 3.151 -2.396 -1.160 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 3.991 -1.399 -2.257 0.00 0.00 +0.075 S ATOM 31 O LIG 1 5.382 -1.816 -2.221 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 3.288 -1.364 -3.522 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 3.885 0.209 -1.510 0.00 0.00 +0.109 A ATOM 34 C LIG 1 2.876 1.089 -1.903 0.00 0.00 +0.032 A ATOM 35 C LIG 1 2.803 2.350 -1.309 0.00 0.00 +0.047 A ATOM 36 C LIG 1 3.734 2.742 -0.342 0.00 0.00 +0.120 A ATOM 37 C LIG 1 4.753 1.860 0.028 0.00 0.00 +0.047 A ATOM 38 C LIG 1 4.834 0.593 -0.560 0.00 0.00 +0.032 A BRANCH 36 39 ATOM 39 O LIG 1 3.544 4.002 0.153 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 4.439 4.439 1.167 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 3.448 -3.847 -1.250 0.00 0.00 +0.227 C BRANCH 41 42 ATOM 42 C LIG 1 3.443 -4.427 -2.653 0.00 0.00 +0.230 C ATOM 43 O LIG 1 2.433 -4.853 -3.204 0.00 0.00 -0.274 OA ATOM 44 N LIG 1 4.654 -4.456 -3.289 0.00 0.00 -0.328 N ATOM 45 H LIG 1 5.365 -3.770 -3.040 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 4.614 -4.700 -4.272 0.00 0.00 +0.145 HD ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 7 29 TORSDOF 12