REMARK Name = BDB044974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.690 0.243 -0.481 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.739 -0.543 0.219 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.125 0.155 0.073 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.083 1.670 0.372 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.679 2.272 0.608 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.246 2.047 2.073 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.661 1.632 -0.350 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.178 2.325 -0.923 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.811 -2.028 -0.154 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.302 -2.989 0.740 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.351 -4.351 0.432 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.907 -4.769 -0.772 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.971 -6.446 -1.151 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.412 -3.837 -1.674 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.363 -2.474 -1.367 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.260 -0.502 0.854 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.150 -0.794 2.222 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.208 -1.398 2.904 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.048 -1.753 4.580 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.391 -1.714 2.241 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -6.517 -1.421 0.885 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.461 -0.818 0.198 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.406 -0.447 -1.226 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.122 -0.537 -2.716 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.345 0.622 -3.664 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.048 0.127 -3.414 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.806 0.102 -0.911 0.00 0.00 +0.211 C BRANCH 27 28 ATOM 28 S LIG 1 3.053 -1.161 -1.129 0.00 0.00 +0.047 S ATOM 29 O LIG 1 3.089 -1.531 -2.530 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 2.850 -2.172 -0.112 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 N LIG 1 4.490 -0.296 -0.791 0.00 0.00 -0.208 N BRANCH 31 32 ATOM 32 C LIG 1 4.777 -0.058 0.599 0.00 0.00 +0.051 A ATOM 33 C LIG 1 5.351 -1.089 1.347 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.606 -0.913 2.708 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.278 0.291 3.328 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.689 1.317 2.590 0.00 0.00 +0.002 A ATOM 37 C LIG 1 4.432 1.142 1.228 0.00 0.00 +0.025 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 38 C LIG 1 6.435 0.769 -1.879 0.00 0.00 +0.026 C ATOM 39 C LIG 1 4.917 0.720 -1.787 0.00 0.00 +0.128 C ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -1.784 3.800 0.318 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -0.528 4.636 0.389 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -0.273 5.582 -0.340 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 0.285 4.350 1.418 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 1.014 4.995 1.307 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12