REMARK Name = BDB012135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.370 -0.022 0.764 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.134 -0.105 1.385 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.702 -1.284 2.206 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.321 1.074 1.140 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -1.023 2.051 0.442 0.00 0.00 +0.007 A ATOM 6 S LIG 1 -2.575 1.486 -0.019 0.00 0.00 -0.077 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.645 3.473 0.052 0.00 0.00 +0.029 C ATOM 8 C LIG 1 0.686 3.568 -0.711 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.648 4.574 -0.084 0.00 0.00 +0.081 C ATOM 10 N LIG 1 1.000 5.870 0.079 0.00 0.00 -0.316 NA ATOM 11 H LIG 1 1.654 6.536 0.489 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -0.219 5.818 0.889 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -0.688 4.412 1.264 0.00 0.00 +0.024 C ENDBRANCH 5 7 BRANCH 4 14 ATOM 14 C LIG 1 1.051 1.244 1.608 0.00 0.00 +0.245 C ATOM 15 N LIG 1 2.028 0.502 0.995 0.00 0.00 -0.307 N ATOM 16 H LIG 1 2.950 0.650 1.385 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 1.356 2.026 2.505 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 1.874 -0.379 -0.148 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 C LIG 1 3.201 -0.982 -0.496 0.00 0.00 +0.037 A ATOM 20 C LIG 1 3.432 -2.367 0.035 0.00 0.00 +0.254 A ATOM 21 O LIG 1 2.603 -2.955 0.725 0.00 0.00 -0.268 OA ATOM 22 N LIG 1 4.630 -2.952 -0.287 0.00 0.00 -0.326 N ATOM 23 H LIG 1 4.768 -3.884 0.088 0.00 0.00 +0.169 HD ATOM 24 C LIG 1 5.604 -2.366 -1.057 0.00 0.00 +0.016 A ATOM 25 C LIG 1 6.847 -3.161 -1.307 0.00 0.00 +0.063 C ATOM 26 C LIG 1 5.397 -1.133 -1.542 0.00 0.00 +0.024 A ATOM 27 C LIG 1 4.163 -0.413 -1.260 0.00 0.00 -0.039 A ATOM 28 C LIG 1 4.086 0.960 -1.869 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 4 14 BRANCH 1 29 ATOM 29 N LIG 1 -3.340 -1.004 0.779 0.00 0.00 -0.321 N BRANCH 29 30 ATOM 30 C LIG 1 -3.731 -1.567 -0.556 0.00 0.00 +0.078 C ATOM 31 C LIG 1 -2.487 -1.930 -1.401 0.00 0.00 +0.050 C ATOM 32 C LIG 1 -2.755 -3.054 -2.393 0.00 0.00 +0.161 C ATOM 33 O LIG 1 -4.106 -3.006 -2.829 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -5.016 -3.352 -1.787 0.00 0.00 +0.161 C ATOM 35 C LIG 1 -4.597 -2.824 -0.415 0.00 0.00 +0.050 C ENDBRANCH 29 30 BRANCH 29 37 ATOM 36 C LIG 1 -4.547 -1.730 2.804 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.466 -0.693 1.693 0.00 0.00 +0.102 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 7