REMARK Name = BDB051050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.628 -2.039 1.220 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.993 -1.779 2.618 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.942 -0.780 2.815 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.969 -2.035 2.776 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.722 -1.504 0.240 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.467 -1.976 -1.088 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.444 -2.948 -1.047 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.826 0.031 0.189 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.018 0.518 -0.658 0.00 0.00 +0.074 C ATOM 10 C LIG 1 2.931 2.031 -0.869 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 5.443 0.373 -0.811 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.270 0.435 -1.807 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.351 0.178 0.009 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.442 -0.214 1.168 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.774 0.000 -0.379 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.860 0.666 -1.220 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 9.016 2.820 -1.837 0.00 0.00 +0.004 C ATOM 18 C LIG 1 7.899 2.184 -1.024 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.779 -1.474 0.895 0.00 0.00 +0.027 C BRANCH 19 20 ATOM 20 C LIG 1 -2.024 -2.255 1.422 0.00 0.00 -0.033 C ATOM 21 C LIG 1 -2.115 -3.636 0.744 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -1.969 -2.472 2.947 0.00 0.00 +0.011 C BRANCH 20 23 ATOM 23 C LIG 1 -3.320 -1.434 1.129 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 -3.606 -1.126 -0.347 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -4.905 -0.372 -0.509 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -4.928 1.029 -0.435 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -6.130 1.744 -0.567 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -7.337 1.039 -0.773 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -8.538 1.754 -0.905 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -8.550 3.148 -0.833 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -7.362 3.844 -0.630 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.308 -0.363 -0.840 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -6.160 3.147 -0.497 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.106 -1.061 -0.707 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14