REMARK Name = BDB002022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.743 -2.659 1.536 0.00 0.00 +0.278 A ATOM 2 O LIG 1 -1.321 -2.100 0.430 0.00 0.00 -0.414 OA ATOM 3 C LIG 1 -1.566 -3.197 -0.353 0.00 0.00 +0.235 A ATOM 4 N LIG 1 -1.198 -4.322 0.221 0.00 0.00 -0.110 NA ATOM 5 N LIG 1 -0.662 -3.970 1.445 0.00 0.00 -0.101 NA ENDROOT BRANCH 1 6 ATOM 6 S LIG 1 -0.193 -1.749 2.910 0.00 0.00 -0.056 S BRANCH 6 7 ATOM 7 C LIG 1 -0.547 -0.055 2.367 0.00 0.00 +0.175 C BRANCH 7 10 ATOM 8 N LIG 1 1.690 0.296 1.501 0.00 0.00 -0.282 N ATOM 9 H LIG 1 1.961 -0.105 2.397 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 0.343 0.369 1.208 0.00 0.00 +0.228 C ATOM 11 O LIG 1 -0.148 0.770 0.155 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 5.072 1.294 -0.816 0.00 0.00 +0.124 A ATOM 13 C LIG 1 5.204 0.742 0.464 0.00 0.00 +0.093 A ATOM 14 C LIG 1 4.074 0.414 1.218 0.00 0.00 +0.145 A ATOM 15 C LIG 1 2.789 0.643 0.685 0.00 0.00 +0.076 A ATOM 16 C LIG 1 2.663 1.191 -0.591 0.00 0.00 +0.030 A ATOM 17 C LIG 1 3.800 1.515 -1.339 0.00 0.00 +0.047 A BRANCH 12 19 ATOM 18 C LIG 1 6.180 2.128 -2.747 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.257 1.568 -1.442 0.00 0.00 -0.495 OA ENDBRANCH 12 19 BRANCH 14 20 ATOM 20 O LIG 1 4.098 -0.132 2.481 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 5.377 -0.437 3.026 0.00 0.00 +0.277 C ENDBRANCH 14 20 ENDBRANCH 8 15 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 22 ATOM 22 C LIG 1 -2.203 -2.963 -1.670 0.00 0.00 +0.202 C BRANCH 22 23 ATOM 23 N LIG 1 -3.434 -2.219 -1.506 0.00 0.00 -0.304 N ATOM 24 H LIG 1 -3.868 -2.151 -0.591 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -4.005 -1.530 -2.546 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -3.561 -1.556 -3.691 0.00 0.00 -0.272 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.259 -0.732 -2.173 0.00 0.00 +0.324 C BRANCH 27 28 ATOM 28 O LIG 1 -5.500 -0.598 -0.776 0.00 0.00 -0.483 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.847 0.397 -0.101 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -3.778 1.153 -0.582 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -3.175 2.115 0.235 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -3.639 2.321 1.532 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -2.871 3.481 2.544 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -4.705 1.572 2.021 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -5.303 0.609 1.204 0.00 0.00 +0.047 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11