REMARK Name = BDB014680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.616 0.173 -0.128 0.00 0.00 +0.168 A ATOM 2 C LIG 1 -3.984 -0.127 -0.339 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -4.282 -1.014 -1.391 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.286 -1.626 -2.151 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.949 -1.384 -1.867 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.597 -0.486 -0.858 0.00 0.00 +0.149 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.012 0.349 0.477 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -6.363 0.593 -0.064 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -7.309 1.111 1.042 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.471 0.178 2.178 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 -6.321 -0.735 2.319 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -4.975 -0.100 1.894 0.00 0.00 +0.120 C BRANCH 10 13 ATOM 13 C LIG 1 -8.821 -0.395 2.290 0.00 0.00 +0.057 C ATOM 14 C LIG 1 -9.098 -1.727 2.922 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -9.271 -1.549 1.442 0.00 0.00 +0.020 C ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 1 16 ATOM 16 S LIG 1 -2.127 1.473 1.000 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -1.499 0.844 2.148 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.197 2.432 1.186 0.00 0.00 -0.153 OA BRANCH 16 20 ATOM 19 C LIG 1 -1.403 3.079 -1.047 0.00 0.00 +0.131 C ATOM 20 N LIG 1 -0.913 2.366 0.152 0.00 0.00 -0.183 NA ATOM 21 C LIG 1 -0.137 3.257 1.041 0.00 0.00 +0.131 C ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 6 22 ATOM 22 O LIG 1 -0.298 -0.271 -0.484 0.00 0.00 -0.481 OA BRANCH 22 23 ATOM 23 C LIG 1 0.747 -0.519 -1.407 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 C LIG 1 1.393 -1.904 -1.259 0.00 0.00 +0.251 C ATOM 25 N LIG 1 2.773 -1.896 -1.337 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.247 -1.024 -1.090 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 0.750 -2.939 -1.114 0.00 0.00 -0.272 OA BRANCH 25 28 ATOM 28 C LIG 1 3.529 -3.096 -1.007 0.00 0.00 +0.136 C BRANCH 28 29 ATOM 29 C LIG 1 5.031 -2.925 -1.295 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 5.225 -2.656 -2.687 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 4.524 -2.024 -2.929 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 5.696 -1.829 -0.421 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 N LIG 1 5.120 -0.474 -0.621 0.00 0.00 -0.295 NA ATOM 34 C LIG 1 5.875 0.298 -1.636 0.00 0.00 +0.120 C ATOM 35 C LIG 1 7.179 0.906 -1.162 0.00 0.00 -0.030 A ATOM 36 C LIG 1 7.446 1.087 0.207 0.00 0.00 -0.042 A ATOM 37 C LIG 1 8.653 1.677 0.611 0.00 0.00 +0.004 A ATOM 38 C LIG 1 9.577 2.114 -0.339 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.306 1.958 -1.696 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.469 0.594 1.239 0.00 0.00 +0.051 C ATOM 41 C LIG 1 8.112 1.361 -2.106 0.00 0.00 +0.005 A ATOM 42 C LIG 1 5.089 0.298 0.636 0.00 0.00 +0.089 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 12