REMARK Name = BDB021129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.630 2.741 0.360 0.00 0.00 +0.132 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.775 1.574 0.634 0.00 0.00 +0.216 C ATOM 3 N LIG 1 -2.490 1.825 1.083 0.00 0.00 -0.313 N ATOM 4 H LIG 1 -2.051 1.174 1.722 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -4.240 2.138 -0.350 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.485 0.501 1.451 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -12.267 -1.029 1.032 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -10.896 -0.453 0.864 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -9.813 -0.938 0.141 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -9.821 -2.246 -0.593 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -8.681 -0.015 0.185 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.448 -0.119 -0.606 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.275 0.070 -0.124 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -6.009 0.453 1.258 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -6.664 1.735 1.666 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -8.030 1.954 1.564 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -8.209 3.213 2.128 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -9.462 4.005 2.136 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -7.062 3.653 2.603 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -6.103 2.727 2.325 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -8.944 1.014 1.074 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -10.534 1.018 1.646 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -7.552 -0.434 -2.065 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.620 0.038 -2.842 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.677 -0.261 -4.206 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -7.665 -1.019 -4.794 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -7.741 -1.389 -6.471 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -6.591 -1.475 -4.034 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.530 -1.177 -2.671 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.365 3.083 1.150 0.00 0.00 +0.178 C BRANCH 30 31 ATOM 31 O LIG 1 0.447 1.938 1.446 0.00 0.00 -0.376 OA BRANCH 31 32 ATOM 32 C LIG 1 1.012 1.328 0.284 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 2.290 0.588 0.664 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 O LIG 1 2.829 -0.040 -0.499 0.00 0.00 -0.374 OA BRANCH 34 35 ATOM 35 C LIG 1 4.115 -0.621 -0.268 0.00 0.00 +0.201 C BRANCH 35 36 ATOM 36 C LIG 1 5.228 0.385 -0.558 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 O LIG 1 6.486 -0.258 -0.375 0.00 0.00 -0.489 OA BRANCH 37 38 ATOM 38 C LIG 1 7.612 0.464 -0.630 0.00 0.00 +0.133 A ATOM 39 C LIG 1 8.831 -0.165 -0.433 0.00 0.00 +0.091 A ATOM 40 C LIG 1 9.165 -1.516 0.034 0.00 0.00 +0.258 C ATOM 41 N LIG 1 10.533 -1.621 0.001 0.00 0.00 -0.222 N ATOM 42 C LIG 1 11.115 -0.445 -0.373 0.00 0.00 +0.255 C ATOM 43 O LIG 1 12.295 -0.160 -0.444 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 8.370 -2.369 0.379 0.00 0.00 -0.269 OA ATOM 45 C LIG 1 10.030 0.483 -0.676 0.00 0.00 +0.053 A ATOM 46 C LIG 1 10.091 1.790 -1.119 0.00 0.00 +0.014 A ATOM 47 C LIG 1 8.877 2.446 -1.325 0.00 0.00 +0.004 A ATOM 48 C LIG 1 7.651 1.791 -1.081 0.00 0.00 +0.046 A BRANCH 41 49 ATOM 49 C LIG 1 11.246 -2.775 0.525 0.00 0.00 +0.171 C ATOM 50 C LIG 1 11.732 -2.469 1.945 0.00 0.00 +0.240 C ATOM 51 O LIG 1 11.241 -1.605 2.669 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 12.744 -3.277 2.414 0.00 0.00 -0.255 N ATOM 53 H LIG 1 13.061 -3.082 3.354 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.487 -4.191 1.709 0.00 0.00 +0.219 C ATOM 55 O LIG 1 14.424 -4.784 2.234 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 13.051 -4.468 0.290 0.00 0.00 +0.098 C ATOM 57 C LIG 1 12.416 -3.236 -0.341 0.00 0.00 +0.041 C ENDBRANCH 41 49 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14