REMARK Name = BDB041440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 -0.687 -0.371 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.056 -1.997 -0.763 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.241 -2.483 -0.557 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.385 -3.832 -1.030 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.230 -4.336 -1.573 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.195 -1.635 0.058 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.865 -0.330 0.447 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.039 -3.205 -1.522 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.559 0.117 0.233 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.822 -0.103 -0.572 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 4.384 -1.204 1.517 0.00 0.00 +0.187 C ATOM 12 O LIG 1 4.838 -1.453 0.180 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 5.212 -0.346 -0.526 0.00 0.00 +0.144 A ATOM 14 C LIG 1 4.656 0.929 -0.444 0.00 0.00 +0.099 A ATOM 15 N LIG 1 5.100 1.962 -1.219 0.00 0.00 -0.232 NA ATOM 16 C LIG 1 6.078 1.741 -2.119 0.00 0.00 +0.119 A ATOM 17 C LIG 1 6.659 0.487 -2.260 0.00 0.00 +0.047 A ATOM 18 C LIG 1 3.521 1.290 0.494 0.00 0.00 +0.144 C ATOM 19 N LIG 1 2.454 0.296 0.697 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 6.214 -0.564 -1.466 0.00 0.00 +0.051 A ATOM 21 C LIG 1 2.881 -0.844 1.526 0.00 0.00 +0.129 C BRANCH 16 22 ATOM 22 N LIG 1 6.571 2.791 -2.913 0.00 0.00 -0.332 N ATOM 23 H LIG 1 6.584 2.492 -3.883 0.00 0.00 +0.147 HD ATOM 24 C LIG 1 5.862 4.050 -2.746 0.00 0.00 +0.127 C ENDBRANCH 16 22 BRANCH 11 26 ATOM 25 C LIG 1 4.347 -2.401 3.787 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.663 -2.498 2.303 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.875 0.590 1.135 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -4.217 0.671 0.381 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -4.362 1.534 -0.748 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.234 2.397 -1.246 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.617 1.563 -1.398 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -6.036 2.295 -2.482 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.302 1.991 -2.728 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -7.678 1.075 -1.819 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -9.021 0.562 -1.850 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -6.664 0.767 -0.953 0.00 0.00 +0.089 A ATOM 37 C LIG 1 -6.552 -0.092 0.137 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -5.312 -0.124 0.786 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -2.947 0.212 2.626 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -3.785 1.175 3.415 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.793 0.896 4.044 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.299 2.429 3.414 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.936 2.935 3.962 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9