REMARK Name = BDB020905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.461 0.607 1.404 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.118 0.255 1.580 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.246 -0.374 0.589 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.150 0.277 0.557 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.641 0.677 1.973 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.863 -0.079 3.055 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.624 0.247 2.953 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -3.139 0.932 2.385 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 3.077 0.557 2.221 0.00 0.00 -0.296 N ATOM 10 H LIG 1 3.333 0.414 3.189 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.982 1.378 1.595 0.00 0.00 +0.302 C ATOM 12 N LIG 1 5.281 1.238 2.058 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.821 -0.049 2.520 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.507 -0.782 1.359 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.546 0.112 0.702 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.570 -0.522 -0.212 0.00 0.00 +0.007 C ATOM 17 C LIG 1 8.987 -0.022 1.144 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.017 1.488 0.324 0.00 0.00 +0.026 C ATOM 19 C LIG 1 6.301 2.135 1.513 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.656 2.154 0.700 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 2.075 -0.665 -0.205 0.00 0.00 +0.220 C ATOM 22 N LIG 1 3.015 -0.021 -0.972 0.00 0.00 -0.310 N ATOM 23 H LIG 1 3.172 0.972 -0.810 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 1.970 -1.888 -0.152 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 3.930 -0.718 -1.844 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 3.482 -0.522 -3.259 0.00 0.00 +0.007 A ATOM 27 S LIG 1 3.200 -1.881 -4.267 0.00 0.00 -0.100 S ATOM 28 C LIG 1 2.761 -0.891 -5.591 0.00 0.00 +0.045 A ATOM 29 C LIG 1 2.838 0.449 -5.282 0.00 0.00 +0.008 A ATOM 30 C LIG 1 3.258 0.662 -3.938 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -3.072 0.548 -0.030 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 N LIG 1 -4.043 1.668 -0.215 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 -5.390 1.420 0.281 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 C LIG 1 -3.962 2.334 -1.529 0.00 0.00 +0.057 C ATOM 35 C LIG 1 -4.630 3.722 -1.536 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -4.279 4.510 -2.804 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.030 3.626 -4.027 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.823 2.330 -3.957 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -4.466 1.494 -2.723 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.536 -0.883 -0.402 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -4.346 -1.677 0.636 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -3.475 -2.604 1.494 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -4.280 -3.351 2.569 0.00 0.00 +0.084 C BRANCH 43 45 ATOM 44 C LIG 1 -4.820 -5.361 1.306 0.00 0.00 +0.104 C ATOM 45 N LIG 1 -5.352 -4.213 2.043 0.00 0.00 -0.308 NA ATOM 46 C LIG 1 -6.200 -4.682 3.142 0.00 0.00 +0.104 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 12