REMARK Name = BDB050936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.630 -2.668 -2.053 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.114 -1.543 -0.768 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.426 -1.750 -0.042 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.594 -1.723 -2.032 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.013 -1.132 -3.022 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.130 -0.543 -0.378 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.282 -0.602 1.169 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.958 -1.864 1.770 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.365 -1.607 3.241 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.326 -2.126 4.227 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.150 -3.641 4.109 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.424 -4.170 2.701 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.085 -3.129 1.639 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.486 -0.687 -1.149 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.390 -0.291 -2.526 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 2.521 -0.597 -2.867 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.676 0.101 -0.593 0.00 0.00 +0.129 C BRANCH 17 20 ATOM 18 N LIG 1 5.451 2.332 -1.175 0.00 0.00 -0.315 N ATOM 19 H LIG 1 5.987 1.847 -1.882 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.442 1.602 -0.578 0.00 0.00 +0.216 C ATOM 21 O LIG 1 3.479 2.119 -0.019 0.00 0.00 -0.276 OA BRANCH 18 22 ATOM 22 C LIG 1 5.338 3.769 -1.315 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 6.706 4.446 -1.395 0.00 0.00 +0.022 C BRANCH 23 25 ATOM 24 C LIG 1 6.944 4.838 1.117 0.00 0.00 +0.007 C ATOM 25 C LIG 1 7.590 4.262 -0.144 0.00 0.00 -0.016 C ATOM 26 C LIG 1 8.955 4.918 -0.373 0.00 0.00 +0.007 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -1.799 -1.833 -1.757 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.185 -1.300 -2.531 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.089 -1.425 -0.475 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -1.416 -1.784 0.496 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.286 -0.464 -0.330 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -3.670 -0.479 1.084 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -2.962 -0.772 1.751 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.931 -0.129 1.495 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -5.827 0.156 0.710 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.096 -0.148 3.004 0.00 0.00 +0.105 C BRANCH 36 37 ATOM 37 C LIG 1 -6.423 0.420 3.521 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -6.746 1.847 3.122 0.00 0.00 -0.017 A ATOM 39 C LIG 1 -8.112 2.101 2.966 0.00 0.00 +0.092 A ATOM 40 C LIG 1 -8.628 3.336 2.612 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -7.724 4.380 2.434 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -6.348 4.164 2.611 0.00 0.00 +0.000 A ATOM 43 S LIG 1 -9.061 0.650 3.197 0.00 0.00 -0.002 S ATOM 44 O LIG 1 -9.896 0.446 2.034 0.00 0.00 -0.169 OA ATOM 45 O LIG 1 -9.585 0.679 4.548 0.00 0.00 -0.169 OA ATOM 46 C LIG 1 -5.854 2.900 2.962 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -7.642 -0.448 3.135 0.00 0.00 +0.180 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 48 ATOM 48 C LIG 1 -2.917 0.965 -0.768 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -2.841 1.145 -2.264 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -4.006 1.101 -3.042 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -3.934 1.237 -4.428 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.700 1.418 -5.048 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -1.537 1.469 -4.284 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -1.606 1.340 -2.897 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 31 48 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 55 ATOM 55 C LIG 1 -0.828 -3.363 -3.408 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 0.071 -4.586 -3.693 0.00 0.00 -0.015 C ATOM 57 C LIG 1 1.551 -4.236 -3.828 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -0.117 -5.704 -2.666 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 20