REMARK Name = BDB058313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.171 2.379 -0.409 0.00 0.00 +0.098 C ATOM 2 N LIG 1 -0.237 1.394 -0.117 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.697 0.009 -0.140 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -1.862 -0.179 -1.077 0.00 0.00 -0.025 C ATOM 5 C LIG 1 -2.547 0.898 -1.521 0.00 0.00 +0.047 C ATOM 6 N LIG 1 -2.261 2.167 -1.083 0.00 0.00 -0.241 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.703 0.854 -2.522 0.00 0.00 +0.032 C ATOM 8 C LIG 1 -3.240 1.363 -3.890 0.00 0.00 +0.014 C ATOM 9 C LIG 1 -4.920 1.655 -2.039 0.00 0.00 +0.014 C ENDBRANCH 5 7 BRANCH 1 10 ATOM 10 C LIG 1 -0.924 3.830 0.026 0.00 0.00 +0.071 C BRANCH 10 11 ATOM 11 C LIG 1 -2.180 4.700 0.145 0.00 0.00 +0.007 C BRANCH 11 13 ATOM 12 C LIG 1 -2.580 4.287 2.638 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -3.167 4.265 1.235 0.00 0.00 -0.003 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 2 14 ATOM 14 C LIG 1 0.953 1.663 0.696 0.00 0.00 +0.141 C BRANCH 14 15 ATOM 15 C LIG 1 2.093 0.707 0.418 0.00 0.00 -0.030 A ATOM 16 C LIG 1 2.742 0.725 -0.825 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.786 -0.164 -1.092 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.208 -1.087 -0.125 0.00 0.00 -0.017 A ATOM 19 C LIG 1 3.554 -1.103 1.116 0.00 0.00 +0.009 A ATOM 20 C LIG 1 2.509 -0.214 1.387 0.00 0.00 +0.006 A BRANCH 18 21 ATOM 21 C LIG 1 5.294 -2.033 -0.413 0.00 0.00 -0.007 A ATOM 22 C LIG 1 6.599 -1.896 0.101 0.00 0.00 +0.028 A ATOM 23 C LIG 1 7.582 -2.862 -0.176 0.00 0.00 +0.012 A ATOM 24 C LIG 1 7.276 -3.969 -0.968 0.00 0.00 +0.001 A ATOM 25 C LIG 1 5.993 -4.117 -1.484 0.00 0.00 +0.001 A ATOM 26 C LIG 1 5.014 -3.159 -1.210 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 C LIG 1 6.986 -0.743 0.926 0.00 0.00 +0.183 A ATOM 28 N LIG 1 7.677 -0.936 2.058 0.00 0.00 -0.271 N ATOM 29 H LIG 1 7.958 -1.795 2.496 0.00 0.00 +0.174 HD ATOM 30 C LIG 1 7.862 0.276 2.603 0.00 0.00 +0.440 A ATOM 31 O LIG 1 8.427 0.501 3.662 0.00 0.00 -0.221 OA ATOM 32 O LIG 1 7.307 1.217 1.775 0.00 0.00 -0.295 OA ATOM 33 N LIG 1 6.733 0.497 0.679 0.00 0.00 -0.054 NA ENDBRANCH 22 27 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 4 34 ATOM 34 C LIG 1 -2.111 -1.620 -1.482 0.00 0.00 +0.092 C BRANCH 34 35 ATOM 35 C LIG 1 -2.272 -2.590 -0.290 0.00 0.00 +0.055 C ATOM 36 S LIG 1 -0.984 -3.620 0.084 0.00 0.00 -0.040 S BRANCH 35 37 ATOM 37 N LIG 1 -3.476 -2.590 0.397 0.00 0.00 -0.327 N ATOM 38 C LIG 1 -3.820 -3.518 1.477 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -5.325 -3.374 1.645 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -5.564 -1.916 1.296 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -4.587 -1.673 0.154 0.00 0.00 +0.105 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11