REMARK Name = BDB010759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.321 0.098 -0.980 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -0.482 -1.020 -1.096 0.00 0.00 +0.116 A ATOM 3 C LIG 1 0.416 -2.078 -1.084 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.068 -3.372 -1.113 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -1.254 -3.561 -1.153 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -2.208 -2.606 -1.192 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 1.704 -1.647 -1.063 0.00 0.00 -0.192 NA ATOM 8 C LIG 1 -1.841 -1.303 -1.191 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.637 -0.328 -1.039 0.00 0.00 +0.254 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.716 -4.964 -1.162 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -3.063 -5.139 -1.194 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -3.218 -6.489 -1.194 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -4.279 -7.086 -1.217 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -1.960 -7.022 -1.162 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -1.739 -8.009 -1.154 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -1.006 -6.054 -1.141 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.921 -0.338 -1.304 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.904 -0.222 -0.310 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.928 0.710 -0.449 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.120 0.884 0.772 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.953 1.498 -1.588 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.038 1.407 -2.582 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.063 0.480 -2.425 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 S LIG 1 3.059 0.733 -1.114 0.00 0.00 +0.033 S ATOM 25 O LIG 1 3.069 1.438 0.151 0.00 0.00 -0.166 OA ATOM 26 O LIG 1 2.894 1.437 -2.371 0.00 0.00 -0.166 OA BRANCH 24 27 ATOM 27 C LIG 1 4.457 -0.384 -1.227 0.00 0.00 +0.139 C ATOM 28 C LIG 1 5.767 0.396 -1.382 0.00 0.00 +0.027 C ATOM 29 C LIG 1 6.368 0.417 0.015 0.00 0.00 +0.002 C ATOM 30 C LIG 1 6.042 -0.968 0.543 0.00 0.00 +0.002 C ATOM 31 C LIG 1 4.632 -1.246 0.031 0.00 0.00 +0.027 C ENDBRANCH 24 27 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 -0.113 1.478 -0.819 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 -2.959 2.302 3.144 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -1.585 2.973 3.049 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -1.496 3.895 1.830 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -1.475 3.148 0.494 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -0.756 1.786 0.547 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.245 1.746 1.705 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -0.448 1.935 3.059 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6