REMARK Name = BDB043310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.798 -1.499 1.042 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.278 -1.280 0.916 0.00 0.00 +0.218 C ATOM 3 N LIG 1 2.027 -0.809 0.632 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.909 -0.040 -0.024 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.522 -2.251 1.618 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 4.714 -0.636 -1.167 0.00 0.00 +0.014 C ATOM 7 C LIG 1 5.654 -1.153 -0.100 0.00 0.00 +0.091 C ATOM 8 C LIG 1 4.364 -0.478 0.298 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 7.065 -0.672 -0.086 0.00 0.00 +0.220 C ATOM 10 N LIG 1 7.461 0.521 0.499 0.00 0.00 -0.297 N ATOM 11 C LIG 1 8.895 0.739 0.721 0.00 0.00 +0.136 C ATOM 12 C LIG 1 9.126 1.519 2.021 0.00 0.00 +0.179 C ATOM 13 O LIG 1 8.457 2.791 2.073 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 7.409 2.930 1.110 0.00 0.00 +0.179 C ATOM 15 C LIG 1 6.609 1.637 0.901 0.00 0.00 +0.136 C ATOM 16 O LIG 1 7.894 -1.424 -0.597 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 18 ATOM 17 C LIG 1 4.806 -1.902 -3.315 0.00 0.00 +0.004 C ATOM 18 C LIG 1 4.000 -1.609 -2.057 0.00 0.00 +0.002 C ENDBRANCH 6 18 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.336 -0.808 0.251 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.569 -1.414 0.322 0.00 0.00 -0.308 N ATOM 21 H LIG 1 -1.673 -2.106 1.068 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -0.126 0.208 -0.420 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.787 -0.708 -0.081 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -3.429 0.048 1.127 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 O LIG 1 -2.518 0.155 2.240 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -2.909 0.827 2.831 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.952 1.468 0.797 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -4.642 1.929 1.973 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -5.497 1.467 2.011 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -2.841 2.488 0.490 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -3.335 3.749 -0.256 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -2.135 4.631 -0.618 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.354 4.565 0.540 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.752 -1.734 -0.713 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -5.042 -1.163 -1.335 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -5.949 -2.320 -1.794 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -7.233 -1.815 -2.447 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.942 -0.862 -3.600 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -6.040 0.285 -3.163 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.753 -0.223 -2.517 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 0.563 -1.393 2.556 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 -0.215 -2.535 3.146 0.00 0.00 +0.051 A ATOM 43 N LIG 1 -1.144 -3.221 2.370 0.00 0.00 -0.252 NA ATOM 44 C LIG 1 -1.679 -4.191 3.080 0.00 0.00 +0.156 A ATOM 45 S LIG 1 -1.153 -4.321 4.705 0.00 0.00 -0.084 S ATOM 46 C LIG 1 -0.103 -2.994 4.446 0.00 0.00 +0.070 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16