REMARK Name = BDB020289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.504 1.274 -0.331 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.119 -0.041 0.220 0.00 0.00 +0.233 C ATOM 3 N LIG 1 2.341 -0.529 -0.230 0.00 0.00 -0.286 N ATOM 4 C LIG 1 2.832 -1.785 0.414 0.00 0.00 +0.179 C ATOM 5 C LIG 1 4.046 -2.425 -0.294 0.00 0.00 +0.143 C ATOM 6 N LIG 1 3.960 -2.428 -1.757 0.00 0.00 -0.263 N ATOM 7 C LIG 1 4.657 -3.326 -2.554 0.00 0.00 +0.408 C ATOM 8 O LIG 1 4.628 -3.290 -3.780 0.00 0.00 -0.226 OA ATOM 9 C LIG 1 3.226 -1.343 -2.396 0.00 0.00 +0.130 C ATOM 10 C LIG 1 3.036 -0.141 -1.463 0.00 0.00 +0.127 C ATOM 11 O LIG 1 0.532 -0.625 1.139 0.00 0.00 -0.274 OA BRANCH 4 12 ATOM 12 C LIG 1 3.273 -1.589 1.882 0.00 0.00 +0.235 C ATOM 13 N LIG 1 3.582 -0.292 2.238 0.00 0.00 -0.309 N ATOM 14 H LIG 1 3.142 0.427 1.681 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.471 -2.543 2.634 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.825 0.022 3.627 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 4.074 1.492 3.744 0.00 0.00 +0.007 A ATOM 18 S LIG 1 2.759 2.570 3.985 0.00 0.00 -0.100 S ATOM 19 C LIG 1 3.796 3.928 4.028 0.00 0.00 +0.045 A ATOM 20 C LIG 1 5.117 3.574 3.865 0.00 0.00 +0.008 A ATOM 21 C LIG 1 5.278 2.166 3.697 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 4 12 BRANCH 7 22 ATOM 22 O LIG 1 5.397 -4.232 -1.805 0.00 0.00 -0.410 OA BRANCH 22 23 ATOM 23 C LIG 1 6.105 -5.152 -2.584 0.00 0.00 +0.151 A ATOM 24 C LIG 1 5.520 -6.353 -2.995 0.00 0.00 +0.083 A ATOM 25 CL LIG 1 3.888 -6.746 -2.594 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 6.276 -7.266 -3.732 0.00 0.00 +0.024 A ATOM 27 C LIG 1 7.610 -6.983 -4.042 0.00 0.00 +0.002 A ATOM 28 C LIG 1 8.192 -5.788 -3.611 0.00 0.00 +0.004 A ATOM 29 C LIG 1 7.442 -4.870 -2.874 0.00 0.00 +0.048 A ENDBRANCH 22 23 ENDBRANCH 7 22 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -0.030 1.127 -1.700 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 0.492 0.407 -2.195 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -1.460 0.793 -1.827 0.00 0.00 +0.054 C ATOM 33 C LIG 1 -1.804 -0.624 -1.351 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -3.282 -0.956 -1.589 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -4.250 0.094 -0.983 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -5.710 -0.236 -1.331 0.00 0.00 +0.091 C ATOM 37 N LIG 1 -6.016 -1.330 -0.410 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -5.441 -0.942 0.885 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -4.284 0.005 0.555 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -3.870 1.496 -1.494 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.404 1.845 -1.224 0.00 0.00 +0.019 C BRANCH 37 42 ATOM 42 C LIG 1 -7.452 -1.619 -0.343 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 C LIG 1 -7.767 -2.852 0.480 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -7.294 -4.112 0.083 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -7.576 -5.248 0.842 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -8.339 -5.140 2.003 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -8.815 -3.895 2.409 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.530 -2.755 1.653 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 1 49 ATOM 49 C LIG 1 1.489 2.456 -0.229 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 0.842 3.847 -0.288 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 0.063 4.201 0.984 0.00 0.00 +0.017 C BRANCH 51 52 ATOM 52 C LIG 1 -0.390 5.660 1.027 0.00 0.00 +0.105 C BRANCH 52 53 ATOM 53 N LIG 1 0.776 6.541 1.115 0.00 0.00 -0.195 NA ATOM 54 H LIG 1 1.339 6.687 0.279 0.00 0.00 +0.148 HD BRANCH 53 56 ATOM 55 C LIG 1 -0.482 8.868 1.614 0.00 0.00 +0.214 C ATOM 56 S LIG 1 0.816 7.802 2.208 0.00 0.00 +0.027 S ATOM 57 O LIG 1 0.438 7.292 3.507 0.00 0.00 -0.158 OA ATOM 58 O LIG 1 2.080 8.471 1.994 0.00 0.00 -0.158 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 16