REMARK Name = BDB023674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.378 -0.656 0.980 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.058 -0.046 -0.175 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.353 0.922 -0.131 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 0.941 -0.990 -0.875 0.00 0.00 +0.134 C ATOM 5 C LIG 1 0.361 -1.330 -2.248 0.00 0.00 +0.047 C ATOM 6 C LIG 1 0.773 -2.234 0.046 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.295 -3.326 -0.134 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 -0.018 -1.903 1.137 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -3.607 -0.445 1.218 0.00 0.00 +0.237 C ATOM 10 N LIG 1 -2.541 -0.560 2.085 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -1.232 0.089 2.011 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -0.616 -0.058 3.414 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -1.749 -0.606 4.277 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.635 -1.362 3.290 0.00 0.00 +0.140 C ATOM 15 O LIG 1 -4.638 -1.103 1.388 0.00 0.00 -0.274 OA BRANCH 9 19 ATOM 16 C LIG 1 -5.304 -0.717 -2.980 0.00 0.00 +0.109 C ATOM 17 C LIG 1 -4.213 -0.509 -1.963 0.00 0.00 +0.213 C ATOM 18 N LIG 1 -4.479 0.391 -0.960 0.00 0.00 -0.290 N ATOM 19 C LIG 1 -3.515 0.632 0.109 0.00 0.00 +0.162 C ATOM 20 C LIG 1 -3.939 1.993 0.667 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -5.456 1.986 0.479 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -5.650 1.241 -0.834 0.00 0.00 +0.108 C ATOM 23 O LIG 1 -3.141 -1.106 -2.046 0.00 0.00 -0.276 OA ENDBRANCH 9 19 BRANCH 13 24 ATOM 24 O LIG 1 -2.447 0.505 4.847 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -3.262 0.160 5.251 0.00 0.00 +0.210 HD ENDBRANCH 13 24 ENDBRANCH 1 11 BRANCH 4 26 ATOM 26 C LIG 1 2.347 -0.394 -0.923 0.00 0.00 -0.016 A ATOM 27 C LIG 1 3.379 -0.834 -0.078 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.650 -0.249 -0.123 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.926 0.799 -1.007 0.00 0.00 -0.010 A ATOM 30 C LIG 1 3.904 1.251 -1.848 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.634 0.667 -1.804 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 C LIG 1 6.260 1.393 -1.054 0.00 0.00 +0.042 A ATOM 33 C LIG 1 7.494 0.813 -1.322 0.00 0.00 +0.053 A ATOM 34 C LIG 1 7.758 -0.609 -1.672 0.00 0.00 +0.067 C ATOM 35 N LIG 1 8.576 1.679 -1.254 0.00 0.00 -0.252 NA ATOM 36 C LIG 1 8.159 2.885 -0.945 0.00 0.00 +0.156 A ATOM 37 S LIG 1 6.474 3.066 -0.716 0.00 0.00 -0.075 S ENDBRANCH 29 32 ENDBRANCH 4 26 TORSDOF 5