REMARK Name = BDB031934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.571 2.144 1.778 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -3.310 2.063 0.397 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.996 1.833 -0.027 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.926 1.701 0.847 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.217 1.485 0.011 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.136 1.460 -1.278 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.174 1.807 2.228 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.454 1.688 -1.272 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.934 1.724 -2.162 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.489 2.030 2.668 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.205 -2.040 0.492 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.003 -0.898 1.281 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.983 0.082 1.329 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.099 1.395 2.051 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.976 2.388 2.278 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.473 1.900 1.674 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -8.024 0.970 0.810 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.947 1.073 0.417 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.977 2.938 2.068 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.543 1.587 3.433 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -7.164 -0.110 0.599 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.401 -1.219 -0.184 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.400 -2.195 -0.236 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.281 -4.083 -0.308 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.168 -2.932 0.519 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.451 1.300 0.532 0.00 0.00 -0.280 N ATOM 27 H LIG 1 1.572 1.346 1.536 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.718 1.327 -0.097 0.00 0.00 +0.166 A ATOM 29 C LIG 1 3.827 0.873 0.655 0.00 0.00 +0.162 A ATOM 30 C LIG 1 5.080 0.825 0.045 0.00 0.00 +0.079 A ATOM 31 C LIG 1 5.193 1.216 -1.286 0.00 0.00 +0.127 A ATOM 32 C LIG 1 4.080 1.688 -1.948 0.00 0.00 +0.141 A ATOM 33 N LIG 1 2.856 1.732 -1.382 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 6.730 1.165 -2.129 0.00 0.00 +0.061 S ATOM 35 O LIG 1 6.764 2.273 -3.056 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 7.774 0.958 -1.152 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 6.610 -0.222 -3.069 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 6.444 0.021 -4.049 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 6.237 -1.623 -2.658 0.00 0.00 +0.084 C ATOM 40 C LIG 1 4.733 -1.954 -2.510 0.00 0.00 +0.185 C ATOM 41 O LIG 1 4.859 -3.105 -3.382 0.00 0.00 -0.376 OA ATOM 42 C LIG 1 6.172 -2.665 -3.803 0.00 0.00 +0.185 C ATOM 43 C LIG 1 7.106 -2.107 -1.502 0.00 0.00 +0.034 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 3.571 0.519 1.959 0.00 0.00 -0.492 OA ATOM 45 C LIG 1 4.660 0.008 2.719 0.00 0.00 +0.277 C ENDBRANCH 29 44 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8