REMARK Name = BDB013412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.511 0.236 1.162 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.380 0.216 2.566 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.412 0.837 3.469 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.730 -0.418 3.141 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.707 -1.017 2.345 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.605 -1.001 0.948 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.506 -0.343 0.377 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.699 0.915 0.491 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 N LIG 1 4.753 -0.119 -0.331 0.00 0.00 -0.313 N ATOM 10 C LIG 1 5.009 1.213 -0.623 0.00 0.00 +0.148 A ATOM 11 C LIG 1 4.187 2.065 -1.359 0.00 0.00 +0.145 A ATOM 12 C LIG 1 4.579 3.399 -1.593 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.774 3.873 -1.082 0.00 0.00 +0.022 A ATOM 14 C LIG 1 6.526 2.997 -0.339 0.00 0.00 +0.113 A ATOM 15 S LIG 1 2.584 1.632 -1.955 0.00 0.00 +0.064 S ATOM 16 O LIG 1 1.750 2.812 -1.815 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 2.757 1.024 -3.259 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 1.956 0.475 -0.904 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 2.510 -0.904 -1.022 0.00 0.00 +0.128 C ATOM 20 N LIG 1 6.162 1.717 -0.101 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 4.018 -0.949 -1.291 0.00 0.00 +0.123 C BRANCH 9 23 ATOM 22 C LIG 1 6.930 -1.319 -0.135 0.00 0.00 +0.024 C ATOM 23 C LIG 1 5.674 -0.824 0.573 0.00 0.00 +0.103 C ENDBRANCH 9 23 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -2.689 -1.680 0.113 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.932 -0.792 -0.052 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -5.216 -1.212 0.400 0.00 0.00 -0.017 A ATOM 27 C LIG 1 -5.435 -2.533 1.081 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -6.301 -0.329 0.189 0.00 0.00 +0.116 A ATOM 29 N LIG 1 -7.628 -0.470 0.512 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 -8.271 0.619 0.115 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -7.365 1.440 -0.445 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -7.793 2.712 -0.963 0.00 0.00 +0.175 C ATOM 33 C LIG 1 -6.109 0.896 -0.437 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -4.866 1.329 -0.893 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -3.790 0.461 -0.690 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.256 -2.218 -1.264 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -1.251 -3.333 -1.133 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -0.043 -3.192 -1.258 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.810 -4.535 -0.867 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.785 -4.531 -0.828 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8