REMARK Name = BDB017792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.764 -1.573 -0.429 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.137 -2.210 0.068 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.272 -0.311 -0.692 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.985 0.614 -1.078 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.185 -1.933 -0.508 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.312 -3.461 -0.770 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.545 -3.853 -2.059 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -2.062 -5.122 -2.741 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -2.661 -6.094 -1.740 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.851 -5.479 -1.009 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.763 -3.956 -0.851 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -2.934 -1.468 0.764 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -3.467 0.571 2.037 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -2.845 -0.035 0.976 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -2.541 0.542 0.194 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.026 -0.030 2.946 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -2.283 2.700 1.784 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -3.450 2.060 1.972 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -4.766 2.743 2.233 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -5.724 2.597 1.117 0.00 0.00 -0.299 NA BRANCH 20 21 ATOM 21 C LIG 1 -5.336 3.394 -0.058 0.00 0.00 +0.081 C ATOM 22 C LIG 1 -5.157 2.480 -1.263 0.00 0.00 +0.020 C ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -7.089 2.901 1.580 0.00 0.00 +0.081 C ATOM 24 C LIG 1 -8.163 2.476 0.582 0.00 0.00 +0.020 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 1.238 -0.158 -0.406 0.00 0.00 +0.165 C BRANCH 25 26 ATOM 26 N LIG 1 1.982 -1.089 -1.267 0.00 0.00 -0.304 N ATOM 27 H LIG 1 2.192 -0.805 -2.215 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.152 -2.412 -0.924 0.00 0.00 +0.213 C ATOM 29 O LIG 1 1.668 -2.901 0.092 0.00 0.00 -0.276 OA BRANCH 28 30 ATOM 30 C LIG 1 2.950 -3.195 -1.947 0.00 0.00 +0.092 C ATOM 31 C LIG 1 3.111 -4.654 -1.557 0.00 0.00 +0.013 C ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 1.663 1.300 -0.620 0.00 0.00 +0.094 C BRANCH 32 33 ATOM 33 C LIG 1 3.059 1.574 -0.144 0.00 0.00 +0.082 A ATOM 34 S LIG 1 3.884 2.982 -0.685 0.00 0.00 -0.072 S ATOM 35 C LIG 1 5.252 2.551 0.268 0.00 0.00 +0.039 A ATOM 36 C LIG 1 4.981 1.356 0.933 0.00 0.00 +0.078 A ATOM 37 C LIG 1 5.971 0.807 1.770 0.00 0.00 +0.029 A ATOM 38 C LIG 1 7.197 1.464 1.922 0.00 0.00 +0.006 A ATOM 39 C LIG 1 7.462 2.667 1.257 0.00 0.00 -0.044 A ATOM 40 C LIG 1 6.479 3.222 0.416 0.00 0.00 +0.021 A ATOM 41 N LIG 1 3.728 0.817 0.697 0.00 0.00 -0.244 NA BRANCH 39 42 ATOM 42 C LIG 1 8.802 3.356 1.464 0.00 0.00 +0.013 C ATOM 43 C LIG 1 8.630 4.704 2.170 0.00 0.00 +0.012 C ATOM 44 C LIG 1 9.567 3.521 0.148 0.00 0.00 +0.012 C ENDBRANCH 39 42 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 3 25 TORSDOF 15