REMARK Name = BDB020402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.262 2.479 -1.677 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.132 1.165 -2.336 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.068 0.003 -1.311 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.118 0.291 -0.196 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.565 -0.765 0.391 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.268 -1.927 0.089 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.270 1.628 0.405 0.00 0.00 +0.127 C ATOM 8 C LIG 1 0.236 2.727 -0.663 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 5.026 4.788 -2.980 0.00 0.00 +0.037 C ATOM 10 C LIG 1 4.553 3.742 -1.980 0.00 0.00 +0.152 C ATOM 11 C LIG 1 4.035 4.361 -0.684 0.00 0.00 +0.231 C ATOM 12 O LIG 1 2.729 3.812 -0.522 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 2.491 3.079 -1.639 0.00 0.00 +0.282 C ATOM 14 N LIG 1 3.409 3.011 -2.545 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 4.870 4.036 0.536 0.00 0.00 -0.005 A ATOM 16 C LIG 1 5.527 5.058 1.238 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.309 4.762 2.356 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.445 3.444 2.786 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.800 2.418 2.099 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.017 2.712 0.983 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 2.471 -0.407 -0.795 0.00 0.00 +0.235 C ATOM 22 N LIG 1 2.451 -1.421 0.144 0.00 0.00 -0.310 N ATOM 23 H LIG 1 1.579 -1.942 0.223 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 3.523 0.047 -1.236 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 3.657 -2.085 0.574 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 3.954 -3.282 -0.292 0.00 0.00 -0.030 A ATOM 27 C LIG 1 3.392 -4.535 0.014 0.00 0.00 +0.016 A ATOM 28 C LIG 1 3.658 -5.648 -0.811 0.00 0.00 +0.018 A ATOM 29 C LIG 1 4.476 -5.469 -1.929 0.00 0.00 +0.048 A ATOM 30 N LIG 1 4.581 -6.690 -2.557 0.00 0.00 -0.359 N ATOM 31 H LIG 1 5.117 -6.856 -3.398 0.00 0.00 +0.165 HD ATOM 32 C LIG 1 3.860 -7.636 -1.877 0.00 0.00 +0.103 A ATOM 33 C LIG 1 5.032 -4.231 -2.269 0.00 0.00 +0.026 A ATOM 34 C LIG 1 3.276 -7.019 -0.795 0.00 0.00 +0.066 A ATOM 35 CL LIG 1 2.278 -7.757 0.365 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 4.753 -3.145 -1.434 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 37 ATOM 37 C LIG 1 -1.677 -0.465 1.442 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 -2.018 -1.684 2.231 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -1.126 -2.081 2.530 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -2.782 -2.740 1.545 0.00 0.00 +0.054 C ATOM 41 C LIG 1 -4.278 -2.643 1.872 0.00 0.00 +0.019 C ATOM 42 C LIG 1 -4.586 -2.778 3.368 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -3.585 -3.663 4.136 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.975 -4.726 3.215 0.00 0.00 +0.006 C ATOM 45 C LIG 1 -2.282 -4.139 1.978 0.00 0.00 +0.019 C BRANCH 43 46 ATOM 46 C LIG 1 -4.226 -4.325 5.369 0.00 0.00 +0.081 C BRANCH 46 47 ATOM 47 N LIG 1 -4.736 -3.338 6.316 0.00 0.00 -0.330 NA ATOM 48 H LIG 1 -3.977 -2.723 6.605 0.00 0.00 +0.118 HD ATOM 49 H LIG 1 -5.058 -3.813 7.158 0.00 0.00 +0.118 HD ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 37 38 BRANCH 37 50 ATOM 50 C LIG 1 -2.873 0.339 0.889 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 -3.358 -0.038 -0.515 0.00 0.00 +0.003 C BRANCH 51 52 ATOM 52 C LIG 1 -4.650 0.683 -0.923 0.00 0.00 +0.015 C BRANCH 52 53 ATOM 53 C LIG 1 -4.578 2.219 -0.954 0.00 0.00 +0.084 C BRANCH 53 54 ATOM 54 N LIG 1 -3.458 2.772 -1.733 0.00 0.00 -0.302 NA ATOM 55 C LIG 1 -3.349 4.232 -1.562 0.00 0.00 +0.084 C ATOM 56 C LIG 1 -4.439 5.032 -2.281 0.00 0.00 +0.015 C ATOM 57 C LIG 1 -4.512 4.664 -3.760 0.00 0.00 +0.002 C ATOM 58 C LIG 1 -4.600 3.154 -3.947 0.00 0.00 +0.015 C ATOM 59 C LIG 1 -3.499 2.434 -3.165 0.00 0.00 +0.084 C ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 37 50 ENDBRANCH 5 37 TORSDOF 15