REMARK Name = BDB045109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.893 -0.604 -0.960 0.00 0.00 +0.166 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.239 -0.552 0.432 0.00 0.00 +0.235 C ATOM 3 N LIG 1 1.105 -0.830 0.603 0.00 0.00 -0.298 N ATOM 4 C LIG 1 2.045 -1.199 -0.460 0.00 0.00 +0.123 C ATOM 5 C LIG 1 3.383 -1.761 0.058 0.00 0.00 +0.103 C ATOM 6 N LIG 1 4.033 -0.989 1.128 0.00 0.00 -0.297 NA ATOM 7 C LIG 1 3.086 -0.241 1.968 0.00 0.00 +0.103 C ATOM 8 C LIG 1 1.661 -0.819 1.958 0.00 0.00 +0.123 C ATOM 9 O LIG 1 -0.959 -0.256 1.396 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.201 -0.207 0.697 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 4.982 1.030 -0.196 0.00 0.00 +0.171 C BRANCH 11 12 ATOM 12 O LIG 1 4.524 0.688 -1.497 0.00 0.00 -0.394 OA ATOM 13 H LIG 1 4.300 1.545 -1.930 0.00 0.00 +0.209 HD ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 N LIG 1 -0.936 -1.946 -1.584 0.00 0.00 -0.178 NA ATOM 15 H LIG 1 -1.137 -2.011 -2.580 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 S LIG 1 -1.457 -3.294 -0.732 0.00 0.00 +0.059 S ATOM 17 O LIG 1 -1.595 -4.339 -1.724 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -0.616 -3.473 0.427 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 C LIG 1 -3.090 -2.845 -0.205 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -3.311 -2.436 1.112 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -4.601 -2.086 1.532 0.00 0.00 -0.016 A ATOM 22 C LIG 1 -5.681 -2.176 0.622 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -6.972 -1.827 1.051 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -7.194 -1.388 2.357 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.131 -1.296 3.252 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.440 -2.613 -0.693 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -4.843 -1.644 2.843 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -4.150 -2.949 -1.107 0.00 0.00 +0.029 A ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.318 0.396 -1.985 0.00 0.00 +0.065 C BRANCH 29 32 ATOM 30 C LIG 1 1.660 3.584 -1.288 0.00 0.00 +0.014 A ATOM 31 C LIG 1 1.291 2.313 -1.746 0.00 0.00 +0.015 A ATOM 32 C LIG 1 0.019 1.778 -1.481 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -0.904 2.559 -0.778 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -0.555 3.838 -0.342 0.00 0.00 +0.001 A ATOM 35 C LIG 1 0.721 4.352 -0.595 0.00 0.00 +0.011 A BRANCH 30 38 ATOM 36 N LIG 1 3.873 3.348 -2.244 0.00 0.00 -0.285 NA ATOM 37 H LIG 1 4.745 3.865 -2.379 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 3.050 4.080 -1.557 0.00 0.00 +0.116 C BRANCH 38 39 ATOM 39 N LIG 1 3.478 5.285 -1.080 0.00 0.00 -0.343 N ATOM 40 H LIG 1 3.048 5.617 -0.224 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 4.478 5.438 -1.070 0.00 0.00 +0.144 HD ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 11