REMARK Name = BDB021115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.868 -0.007 0.622 0.00 0.00 +0.246 C ATOM 2 N LIG 1 -2.155 0.549 1.664 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -2.459 0.317 2.599 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.828 0.405 -0.529 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 5 C LIG 1 -7.260 -1.699 -1.381 0.00 0.00 +0.184 C ATOM 6 C LIG 1 -7.677 -2.655 -0.315 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -6.907 -2.998 0.785 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -7.662 -3.983 1.419 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -8.769 -4.201 0.740 0.00 0.00 -0.134 NA ATOM 10 C LIG 1 -7.357 -4.648 2.709 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.650 -2.455 1.077 0.00 0.00 +0.097 A ATOM 12 S LIG 1 -4.538 -3.357 1.975 0.00 0.00 -0.074 S ATOM 13 C LIG 1 -3.292 -2.224 1.724 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.740 -1.117 1.015 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -1.917 -2.530 2.230 0.00 0.00 +0.052 C ATOM 16 C LIG 1 -5.155 -1.231 0.663 0.00 0.00 +0.044 A ATOM 17 C LIG 1 -5.955 -0.183 0.016 0.00 0.00 +0.077 C ATOM 18 N LIG 1 -8.780 -3.373 -0.338 0.00 0.00 -0.132 NA ATOM 19 N LIG 1 -6.871 -0.395 -0.854 0.00 0.00 -0.271 NA BRANCH 17 20 ATOM 20 C LIG 1 -5.728 1.229 0.435 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.593 2.217 -0.547 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -5.368 3.544 -0.173 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.298 3.878 1.179 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -5.007 5.509 1.642 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -5.458 2.901 2.163 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.677 1.572 1.793 0.00 0.00 +0.011 A ENDBRANCH 17 20 BRANCH 5 27 ATOM 27 C LIG 1 -6.221 -2.281 -2.332 0.00 0.00 +0.155 C BRANCH 27 28 ATOM 28 C LIG 1 -6.167 -1.476 -3.602 0.00 0.00 +0.309 C ATOM 29 O LIG 1 -5.272 -0.691 -3.884 0.00 0.00 -0.251 OA BRANCH 28 31 ATOM 30 C LIG 1 -7.266 -1.028 -5.618 0.00 0.00 +0.280 C ATOM 31 O LIG 1 -7.239 -1.760 -4.393 0.00 0.00 -0.468 OA ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 14 BRANCH 2 32 ATOM 32 C LIG 1 -1.430 1.788 1.472 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 C LIG 1 -0.361 1.969 2.543 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 0.400 3.282 2.347 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 1.510 3.478 3.380 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 2.546 2.470 3.282 0.00 0.00 -0.313 N ATOM 37 H LIG 1 2.582 1.742 3.984 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 3.509 2.511 2.288 0.00 0.00 +0.251 C ATOM 39 O LIG 1 3.552 3.398 1.442 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 4.478 1.323 2.334 0.00 0.00 +0.324 C BRANCH 40 41 ATOM 41 O LIG 1 5.449 1.266 1.305 0.00 0.00 -0.482 OA BRANCH 41 42 ATOM 42 C LIG 1 5.096 0.730 0.106 0.00 0.00 +0.134 A ATOM 43 C LIG 1 6.119 0.371 -0.757 0.00 0.00 +0.091 A ATOM 44 C LIG 1 7.578 0.412 -0.602 0.00 0.00 +0.258 C ATOM 45 N LIG 1 8.113 -0.024 -1.786 0.00 0.00 -0.222 N ATOM 46 C LIG 1 7.141 -0.435 -2.653 0.00 0.00 +0.255 C ATOM 47 O LIG 1 7.261 -0.939 -3.754 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 8.176 0.728 0.409 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 5.860 -0.161 -2.009 0.00 0.00 +0.053 A ATOM 50 C LIG 1 4.579 -0.370 -2.477 0.00 0.00 +0.014 A ATOM 51 C LIG 1 3.531 -0.010 -1.631 0.00 0.00 +0.004 A ATOM 52 C LIG 1 3.786 0.536 -0.354 0.00 0.00 +0.046 A BRANCH 45 53 ATOM 53 C LIG 1 9.527 -0.277 -2.015 0.00 0.00 +0.171 C ATOM 54 C LIG 1 9.946 -1.538 -1.251 0.00 0.00 +0.240 C ATOM 55 O LIG 1 9.166 -2.425 -0.909 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 11.297 -1.671 -1.018 0.00 0.00 -0.255 N ATOM 57 H LIG 1 11.579 -2.506 -0.522 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.287 -0.749 -1.249 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.450 -0.978 -0.929 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 11.880 0.516 -1.968 0.00 0.00 +0.098 C ATOM 61 C LIG 1 10.440 0.890 -1.653 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 14