REMARK Name = BDB020240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.628 -0.489 -1.642 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.112 0.724 -0.947 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.126 0.788 -0.295 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.480 1.845 0.240 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.897 1.978 -0.974 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.853 2.118 -2.158 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.616 0.891 -2.318 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.869 0.705 -1.753 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.376 -0.402 -1.601 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.793 -0.263 -2.641 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.697 -2.851 -1.206 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.968 -1.723 -0.777 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.641 -1.652 0.396 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.785 -2.558 0.828 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 2.043 -0.496 1.160 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.013 -0.931 2.207 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.536 -1.023 3.849 0.00 0.00 -0.100 S ATOM 18 C LIG 1 4.091 -1.540 4.337 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.960 -1.643 3.274 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.337 -1.294 2.043 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.040 -0.474 -0.239 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.424 -0.141 -0.636 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -4.042 -0.926 -0.438 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.582 0.285 -2.029 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.550 -0.884 -3.021 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.652 -0.397 -4.471 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -4.369 0.946 -4.619 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.463 1.118 -3.576 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -4.926 1.032 -2.143 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -1.996 -1.138 1.158 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -2.241 -0.266 2.415 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -3.633 0.377 2.505 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -4.741 -0.643 2.758 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.465 -1.464 4.015 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -3.083 -2.111 3.984 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.983 -1.090 3.695 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.457 1.903 -1.363 0.00 0.00 -0.410 OA BRANCH 37 38 ATOM 38 C LIG 1 5.640 1.761 -0.627 0.00 0.00 +0.151 A ATOM 39 C LIG 1 5.647 2.092 0.730 0.00 0.00 +0.083 A ATOM 40 CL LIG 1 4.224 2.652 1.526 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 6.830 1.975 1.461 0.00 0.00 +0.024 A ATOM 42 C LIG 1 8.000 1.547 0.830 0.00 0.00 +0.002 A ATOM 43 C LIG 1 7.992 1.243 -0.534 0.00 0.00 +0.004 A ATOM 44 C LIG 1 6.812 1.356 -1.269 0.00 0.00 +0.048 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10