REMARK Name = BDB021862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.220 -0.889 0.061 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.983 -0.191 -0.147 0.00 0.00 +0.307 C ATOM 3 N LIG 1 2.099 -0.999 -0.205 0.00 0.00 -0.269 N ATOM 4 H LIG 1 2.007 -1.892 0.254 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 1.010 1.033 -0.243 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -4.075 1.021 0.043 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -3.701 0.268 1.259 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.517 -0.692 1.099 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -1.451 -0.075 0.194 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.046 0.289 -1.175 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.578 0.365 -1.168 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -5.524 1.374 0.030 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.863 2.236 1.260 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.960 2.097 -1.276 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -7.606 4.034 -1.022 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.426 2.553 -1.330 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 3.411 -0.626 -0.558 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.734 0.584 -1.179 0.00 0.00 +0.025 A ATOM 19 C LIG 1 5.059 0.875 -1.523 0.00 0.00 +0.030 A ATOM 20 C LIG 1 6.068 -0.044 -1.233 0.00 0.00 +0.109 A ATOM 21 C LIG 1 5.757 -1.266 -0.634 0.00 0.00 +0.030 A ATOM 22 C LIG 1 4.431 -1.552 -0.298 0.00 0.00 +0.025 A BRANCH 20 23 ATOM 23 S LIG 1 7.743 0.304 -1.704 0.00 0.00 +0.074 S ATOM 24 O LIG 1 7.749 1.218 -2.823 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 8.442 -0.964 -1.782 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 N LIG 1 8.372 1.054 -0.362 0.00 0.00 -0.186 N ATOM 27 H LIG 1 9.105 0.516 0.086 0.00 0.00 +0.177 HD ATOM 28 C LIG 1 8.013 2.325 0.099 0.00 0.00 +0.229 C ATOM 29 O LIG 1 7.120 2.997 -0.393 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 8.813 2.792 1.282 0.00 0.00 +0.111 C ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 31 ATOM 31 C LIG 1 -0.361 -2.302 -0.314 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 0.026 -3.294 0.763 0.00 0.00 -0.030 A ATOM 33 C LIG 1 0.185 -4.643 0.406 0.00 0.00 +0.005 A ATOM 34 C LIG 1 0.541 -5.599 1.359 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.739 -5.221 2.685 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.578 -3.889 3.057 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.221 -2.932 2.104 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9