REMARK Name = BDB019518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.007 -1.695 1.646 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -2.045 -0.893 1.071 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -0.971 -1.738 0.743 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.148 -1.148 0.106 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.167 0.233 -0.172 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.900 1.068 0.170 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -1.316 -3.063 1.198 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -0.497 -4.304 1.116 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -2.018 0.492 0.801 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -2.586 -2.990 1.738 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 -0.863 2.470 -0.118 0.00 0.00 -0.320 N ATOM 12 C LIG 1 -2.006 3.178 -0.521 0.00 0.00 +0.112 A ATOM 13 C LIG 1 -1.998 4.506 -0.796 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.255 5.202 -1.236 0.00 0.00 +0.065 C ATOM 15 N LIG 1 -0.790 5.240 -0.676 0.00 0.00 -0.351 N ATOM 16 C LIG 1 -0.721 6.675 -0.945 0.00 0.00 +0.148 C ATOM 17 C LIG 1 0.349 4.535 -0.270 0.00 0.00 +0.103 A ATOM 18 C LIG 1 0.317 3.216 -0.007 0.00 0.00 +0.109 A ENDBRANCH 6 11 BRANCH 4 19 ATOM 19 C LIG 1 1.308 -1.959 -0.323 0.00 0.00 +0.245 C ATOM 20 N LIG 1 2.531 -1.475 0.086 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.535 -0.823 0.866 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.155 -2.974 -0.989 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 3.731 -2.265 -0.087 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 C LIG 1 4.942 -1.390 -0.039 0.00 0.00 +0.075 A ATOM 25 C LIG 1 5.176 -0.609 1.212 0.00 0.00 +0.257 A ATOM 26 O LIG 1 4.388 -0.642 2.152 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 6.309 0.168 1.255 0.00 0.00 -0.326 N ATOM 28 H LIG 1 6.440 0.695 2.111 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 7.204 0.300 0.220 0.00 0.00 +0.019 A ATOM 30 C LIG 1 8.354 1.235 0.423 0.00 0.00 +0.063 C ATOM 31 C LIG 1 6.996 -0.395 -0.908 0.00 0.00 +0.067 A ATOM 32 C LIG 1 5.862 -1.286 -1.017 0.00 0.00 +0.132 A BRANCH 32 33 ATOM 33 O LIG 1 5.743 -1.940 -2.225 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 6.536 -3.127 -2.255 0.00 0.00 +0.277 C ENDBRANCH 32 33 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 19 BRANCH 1 35 ATOM 35 S LIG 1 -4.581 -1.182 2.046 0.00 0.00 +0.061 S ATOM 36 O LIG 1 -5.263 -2.349 2.577 0.00 0.00 -0.152 OA ATOM 37 O LIG 1 -4.384 -0.002 2.868 0.00 0.00 -0.152 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.473 -0.684 0.542 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -5.814 0.786 0.438 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -6.882 -0.205 0.819 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 C LIG 1 -5.155 -1.492 -0.675 0.00 0.00 +0.058 C BRANCH 41 43 ATOM 42 C LIG 1 -4.739 -3.957 -0.905 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -5.559 -2.937 -0.622 0.00 0.00 -0.032 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 9