REMARK Name = BDB045726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.121 0.867 2.106 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.188 2.200 2.495 0.00 0.00 +0.302 C ATOM 3 N LIG 1 -0.590 3.084 1.632 0.00 0.00 -0.296 N ATOM 4 H LIG 1 -0.707 2.850 0.660 0.00 0.00 +0.151 HD ATOM 5 O LIG 1 -1.720 2.564 3.540 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.580 4.517 1.918 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.542 5.203 1.120 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.045 5.732 -0.220 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -1.061 6.775 -0.044 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.870 6.597 1.241 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -1.966 5.132 1.647 0.00 0.00 +0.022 C ENDBRANCH 3 6 BRANCH 1 12 ATOM 12 C LIG 1 -0.251 0.356 1.039 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 1.201 0.204 1.505 0.00 0.00 +0.054 C BRANCH 13 17 ATOM 14 C LIG 1 3.713 -1.191 -1.721 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.598 0.176 -1.457 0.00 0.00 +0.015 A ATOM 16 C LIG 1 2.796 0.627 -0.406 0.00 0.00 +0.005 A ATOM 17 C LIG 1 2.090 -0.284 0.389 0.00 0.00 -0.046 A ATOM 18 C LIG 1 2.187 -1.652 0.105 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.989 -2.101 -0.947 0.00 0.00 +0.015 A BRANCH 14 20 ATOM 20 S LIG 1 4.718 -1.758 -3.080 0.00 0.00 -0.108 S BRANCH 20 22 ATOM 21 C LIG 1 7.280 -2.685 -3.302 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.342 -2.096 -2.240 0.00 0.00 +0.112 C ATOM 23 C LIG 1 6.939 -0.786 -1.711 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 24 C LIG 1 6.162 -3.161 -1.155 0.00 0.00 +0.321 C ATOM 25 O LIG 1 5.521 -4.199 -1.240 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 6.858 -2.920 -0.023 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 6.647 -3.688 0.549 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 28 ATOM 28 C LIG 1 -1.723 -0.125 2.999 0.00 0.00 +0.109 C BRANCH 28 29 ATOM 29 C LIG 1 -3.235 -0.268 2.792 0.00 0.00 +0.019 C BRANCH 29 30 ATOM 30 C LIG 1 -3.654 -0.777 1.408 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -3.264 -2.238 1.158 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -3.567 -2.716 -0.276 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -5.066 -2.754 -0.597 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -5.332 -3.140 -2.056 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.238 -4.011 -2.672 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.586 -4.909 -1.633 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.933 -4.104 -0.506 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 13