REMARK Name = BDB013413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.522 -2.897 -1.349 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.063 -3.711 -2.338 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.691 -4.135 -3.568 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -1.398 -4.118 -2.184 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.145 -3.740 -1.066 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.570 -2.961 -0.058 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.233 -2.565 -0.207 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.952 -2.382 -1.447 0.00 0.00 +0.144 C BRANCH 8 18 ATOM 9 N LIG 1 2.481 2.130 -1.038 0.00 0.00 -0.313 N ATOM 10 C LIG 1 2.948 1.952 0.274 0.00 0.00 +0.148 A ATOM 11 C LIG 1 3.461 0.739 0.720 0.00 0.00 +0.145 A ATOM 12 C LIG 1 3.878 0.608 2.055 0.00 0.00 +0.033 A ATOM 13 C LIG 1 3.778 1.690 2.916 0.00 0.00 +0.022 A ATOM 14 C LIG 1 3.270 2.865 2.406 0.00 0.00 +0.113 A ATOM 15 S LIG 1 3.663 -0.632 -0.366 0.00 0.00 +0.064 S ATOM 16 O LIG 1 4.054 -1.757 0.467 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 4.488 -0.256 -1.494 0.00 0.00 -0.153 OA ATOM 18 N LIG 1 2.088 -0.986 -0.923 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 1.516 0.009 -1.891 0.00 0.00 +0.128 C ATOM 20 N LIG 1 2.853 3.006 1.128 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 1.234 1.371 -1.248 0.00 0.00 +0.123 C BRANCH 9 23 ATOM 22 C LIG 1 3.828 4.107 -1.693 0.00 0.00 +0.024 C ATOM 23 C LIG 1 2.431 3.529 -1.498 0.00 0.00 +0.103 C ENDBRANCH 9 23 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -2.402 -2.497 1.136 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -2.781 -1.022 0.974 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -3.958 -0.705 0.262 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -4.287 0.639 0.041 0.00 0.00 +0.117 A ATOM 28 N LIG 1 -5.347 1.198 -0.621 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -5.215 2.517 -0.570 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -4.088 2.781 0.121 0.00 0.00 -0.243 N ATOM 31 C LIG 1 -3.680 4.142 0.345 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -3.454 1.636 0.525 0.00 0.00 +0.130 A ATOM 33 C LIG 1 -2.279 1.381 1.241 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.963 0.026 1.446 0.00 0.00 +0.052 A BRANCH 33 35 ATOM 35 O LIG 1 -1.528 2.446 1.646 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -0.549 2.191 2.649 0.00 0.00 +0.277 C ENDBRANCH 33 35 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 -1.723 -2.878 2.462 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 -2.611 -2.602 3.644 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -2.478 -1.634 4.378 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.569 -3.534 3.838 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -3.544 -4.287 3.219 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 24 37 ENDBRANCH 6 24 TORSDOF 9