REMARK Name = BDB052135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.842 0.074 -1.182 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.151 1.237 -1.470 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.512 1.398 -2.764 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.862 2.889 -2.802 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.122 3.226 -1.336 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.098 2.374 -0.599 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.942 -0.814 -2.033 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.759 0.536 -2.810 0.00 0.00 +0.101 A ATOM 9 S LIG 1 2.333 -0.057 -4.321 0.00 0.00 -0.051 S ATOM 10 C LIG 1 3.614 -0.838 -3.514 0.00 0.00 +0.129 A ATOM 11 C LIG 1 3.538 -0.613 -2.142 0.00 0.00 +0.105 A ATOM 12 C LIG 1 4.527 -1.217 -1.329 0.00 0.00 +0.012 A ATOM 13 C LIG 1 5.508 -1.980 -1.983 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.465 -2.113 -3.363 0.00 0.00 +0.113 A ATOM 15 N LIG 1 4.542 -1.561 -4.175 0.00 0.00 -0.246 NA ATOM 16 N LIG 1 2.482 0.202 -1.755 0.00 0.00 -0.240 NA BRANCH 12 17 ATOM 17 C LIG 1 4.503 -1.051 0.130 0.00 0.00 -0.016 A ATOM 18 C LIG 1 5.649 -0.640 0.832 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.632 -0.499 2.223 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.468 -0.771 2.938 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.321 -1.179 2.264 0.00 0.00 +0.001 A ATOM 22 C LIG 1 3.339 -1.317 0.874 0.00 0.00 +0.008 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.358 -0.120 0.278 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -2.018 -1.510 0.510 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.978 -2.657 0.407 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.491 -3.135 1.770 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.635 -3.684 2.621 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.973 -3.003 2.338 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.782 -1.571 1.854 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.401 1.300 0.111 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.194 1.005 0.712 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.025 1.372 1.639 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -3.820 0.718 -0.885 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.181 2.438 0.804 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -4.954 1.862 1.987 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -4.453 3.921 -1.103 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -5.134 3.072 -0.131 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -5.599 2.316 -0.645 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7