REMARK Name = BDB041442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.287 1.222 -0.978 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.148 0.947 -2.302 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.354 0.285 -2.563 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.573 0.103 -3.971 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.568 0.631 -4.742 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.168 -0.104 -1.472 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.801 0.181 -0.153 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -0.643 1.351 -3.792 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.588 0.841 0.067 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.593 1.925 -0.632 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 -3.718 -0.077 1.862 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -2.470 0.438 1.113 0.00 0.00 +0.089 C ATOM 13 N LIG 1 -2.720 1.081 -0.178 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 -3.150 0.133 -1.220 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -4.622 -0.241 -1.173 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -5.181 -0.912 -0.079 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -6.537 -1.268 -0.149 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -7.287 -0.939 -1.269 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -6.642 -0.272 -2.281 0.00 0.00 +0.213 A ATOM 20 N LIG 1 -5.349 0.079 -2.280 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 -4.380 -1.266 1.143 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 -5.795 0.659 3.171 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -4.678 1.077 2.224 0.00 0.00 +0.002 C ENDBRANCH 11 23 BRANCH 19 24 ATOM 24 O LIG 1 -7.306 0.085 -3.406 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -6.582 0.533 -3.881 0.00 0.00 +0.294 HD ENDBRANCH 19 24 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.658 -0.238 1.040 0.00 0.00 +0.061 C BRANCH 26 27 ATOM 27 C LIG 1 4.165 -0.002 0.852 0.00 0.00 -0.016 A ATOM 28 C LIG 1 5.138 -0.958 0.458 0.00 0.00 -0.014 A ATOM 29 C LIG 1 4.843 -2.386 0.120 0.00 0.00 +0.046 C ATOM 30 C LIG 1 6.468 -0.487 0.365 0.00 0.00 +0.135 A ATOM 31 N LIG 1 7.639 -1.124 0.031 0.00 0.00 -0.128 NA ATOM 32 N LIG 1 8.627 -0.236 0.086 0.00 0.00 -0.063 NA ATOM 33 N LIG 1 8.085 0.946 0.444 0.00 0.00 -0.230 N ATOM 34 C LIG 1 8.913 2.111 0.580 0.00 0.00 +0.176 C ATOM 35 C LIG 1 6.738 0.844 0.631 0.00 0.00 +0.179 A ATOM 36 N LIG 1 5.869 1.806 0.982 0.00 0.00 -0.234 NA ATOM 37 C LIG 1 4.604 1.327 1.067 0.00 0.00 +0.117 A ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 2.189 -1.528 1.743 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 1.477 -2.526 0.870 0.00 0.00 +0.306 C ATOM 40 O LIG 1 1.984 -3.347 0.127 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 0.136 -2.451 0.980 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -0.186 -3.121 0.339 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 7 26 TORSDOF 9