REMARK Name = BDB020250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.384 0.122 -0.720 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.817 0.751 -0.425 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.045 -0.086 -0.350 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.301 0.707 -0.766 0.00 0.00 +0.143 C ATOM 5 N LIG 1 3.361 2.026 -0.127 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.465 2.508 0.555 0.00 0.00 +0.408 C ATOM 7 O LIG 1 4.474 3.595 1.125 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.161 2.842 -0.254 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.922 2.072 0.216 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.433 -1.108 -0.840 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.234 -0.744 1.040 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.129 -1.432 1.496 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.406 -1.641 0.808 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.304 -0.739 1.645 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 1.185 -2.294 2.655 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.508 -3.681 2.196 0.00 0.00 +0.007 A ATOM 17 S LIG 1 0.272 -4.857 2.028 0.00 0.00 -0.100 S ATOM 18 C LIG 1 1.387 -6.047 1.513 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.675 -5.564 1.464 0.00 0.00 +0.008 A ATOM 20 C LIG 1 2.745 -4.198 1.861 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.664 0.977 -0.919 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.850 0.093 -0.938 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.530 -0.849 -1.193 0.00 0.00 +0.123 HD BRANCH 22 28 ATOM 24 C LIG 1 -5.810 -1.152 3.860 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -4.934 -1.400 2.613 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -3.612 -0.613 2.778 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -2.768 -0.560 1.500 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -3.578 0.029 0.335 0.00 0.00 +0.054 C ATOM 29 C LIG 1 -4.849 -0.803 0.106 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -5.702 -0.884 1.372 0.00 0.00 +0.010 C BRANCH 25 31 ATOM 31 C LIG 1 -4.664 -2.920 2.474 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 O LIG 1 -3.987 -3.444 3.613 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -4.623 -3.459 4.349 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 28 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C LIG 1 -1.576 1.811 -2.217 0.00 0.00 +0.031 C BRANCH 34 35 ATOM 35 C LIG 1 -1.226 1.068 -3.532 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -2.332 0.093 -3.978 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.312 -0.147 -5.482 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.576 1.143 -6.261 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.062 2.395 -5.547 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.874 2.084 -4.646 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 21 34 ENDBRANCH 1 21 BRANCH 6 41 ATOM 41 O LIG 1 5.538 1.628 0.513 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 6.676 2.100 1.171 0.00 0.00 +0.151 A ATOM 43 C LIG 1 7.586 2.946 0.531 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 7.344 3.474 -1.092 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 8.732 3.357 1.213 0.00 0.00 +0.024 A ATOM 46 C LIG 1 8.969 2.912 2.517 0.00 0.00 +0.002 A ATOM 47 C LIG 1 8.063 2.050 3.142 0.00 0.00 +0.004 A ATOM 48 C LIG 1 6.915 1.636 2.467 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 12