REMARK Name = BDB014608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.986 1.657 1.814 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.159 2.341 2.907 0.00 0.00 +0.251 C ATOM 3 N LIG 1 1.206 2.232 2.868 0.00 0.00 -0.310 N ATOM 4 H LIG 1 1.653 2.686 3.655 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.655 3.023 3.805 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 2.021 1.373 2.015 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 2.268 -0.011 2.644 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 1.071 -0.795 2.591 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.254 -1.641 3.036 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.462 -0.751 1.983 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 3.498 -0.729 0.509 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 4.815 -1.200 0.031 0.00 0.00 +0.120 C ATOM 13 C LIG 1 4.910 -1.325 -1.474 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.754 -1.446 -2.263 0.00 0.00 -0.042 A ATOM 15 C LIG 1 3.870 -1.582 -3.654 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.128 -1.625 -4.253 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.277 -1.530 -3.471 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.395 -1.361 -1.618 0.00 0.00 +0.051 C ATOM 19 C LIG 1 6.170 -1.383 -2.088 0.00 0.00 +0.005 A ATOM 20 C LIG 1 2.445 -1.561 -0.097 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -2.395 1.775 1.991 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 -4.175 2.279 0.486 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -3.015 2.665 1.164 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -2.560 3.983 1.039 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -3.233 4.889 0.216 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -4.375 4.492 -0.474 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.854 3.189 -0.336 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 -4.795 0.620 0.616 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -5.834 0.453 -0.383 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -5.056 0.348 2.013 0.00 0.00 -0.153 OA BRANCH 28 33 ATOM 31 C LIG 1 -4.801 -2.500 0.351 0.00 0.00 +0.027 C ATOM 32 C LIG 1 -3.473 -1.777 0.557 0.00 0.00 +0.091 C ATOM 33 N LIG 1 -3.493 -0.342 0.104 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 -3.035 -0.179 -1.298 0.00 0.00 +0.125 C ATOM 35 C LIG 1 -1.566 -0.652 -1.417 0.00 0.00 +0.098 C ATOM 36 N LIG 1 -1.164 -1.733 -0.489 0.00 0.00 -0.313 NA ATOM 37 H LIG 1 -0.900 -1.282 0.392 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -2.343 -2.562 -0.174 0.00 0.00 +0.101 C ENDBRANCH 28 33 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10