REMARK Name = BDB043722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.517 -1.913 0.561 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.522 -1.089 -0.259 0.00 0.00 +0.245 C ATOM 3 N LIG 1 0.628 -0.715 0.407 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.858 -1.193 1.272 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.708 -0.793 -1.441 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 1.714 0.032 -0.255 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.426 0.874 0.825 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.014 2.221 0.360 0.00 0.00 -0.015 C ATOM 9 C LIG 1 3.861 2.826 1.484 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.927 3.215 -0.056 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.633 -0.959 -1.044 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 1.845 -1.780 -1.935 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 1.000 -1.315 -2.116 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 3.694 -0.295 -1.922 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 5.019 -0.090 -1.222 0.00 0.00 +0.216 C ATOM 16 N LIG 1 5.942 0.565 -2.011 0.00 0.00 -0.314 N ATOM 17 H LIG 1 5.745 0.683 -2.997 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 5.250 -0.449 -0.074 0.00 0.00 -0.276 OA BRANCH 16 19 ATOM 19 C LIG 1 7.298 0.812 -1.550 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 8.206 -0.422 -1.730 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 N LIG 1 9.617 -0.295 -1.344 0.00 0.00 -0.297 NA ATOM 22 C LIG 1 9.800 -0.072 0.103 0.00 0.00 +0.112 C ATOM 23 C LIG 1 11.296 -0.034 0.460 0.00 0.00 +0.175 C ATOM 24 O LIG 1 11.980 0.989 -0.278 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 11.833 0.759 -1.688 0.00 0.00 +0.175 C ATOM 26 C LIG 1 10.351 0.738 -2.096 0.00 0.00 +0.112 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 N LIG 1 -2.870 -1.433 0.271 0.00 0.00 -0.294 N ATOM 28 H LIG 1 -3.450 -2.022 -0.320 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.380 -0.328 0.899 0.00 0.00 +0.233 C ATOM 30 O LIG 1 -2.738 0.323 1.722 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.794 0.075 0.469 0.00 0.00 +0.167 C BRANCH 31 32 ATOM 32 N LIG 1 -5.464 0.710 1.641 0.00 0.00 -0.168 NA ATOM 33 H LIG 1 -4.814 1.343 2.123 0.00 0.00 +0.150 HD BRANCH 32 34 ATOM 34 S LIG 1 -6.059 -0.336 2.803 0.00 0.00 +0.098 S ATOM 35 O LIG 1 -5.622 -1.679 2.515 0.00 0.00 -0.141 OA ATOM 36 O LIG 1 -5.810 0.300 4.073 0.00 0.00 -0.141 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.705 -0.217 2.476 0.00 0.00 -0.162 NA ATOM 38 C LIG 1 -8.577 -0.671 3.604 0.00 0.00 +0.138 C ATOM 39 C LIG 1 -10.038 -0.330 3.287 0.00 0.00 +0.177 C ATOM 40 O LIG 1 -10.464 -0.947 2.063 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -9.649 -0.492 0.972 0.00 0.00 +0.177 C ATOM 42 C LIG 1 -8.174 -0.839 1.202 0.00 0.00 +0.138 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 -4.685 1.078 -0.689 0.00 0.00 +0.065 C BRANCH 43 44 ATOM 44 C LIG 1 -6.002 1.271 -1.406 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -6.328 0.484 -2.519 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -7.563 0.631 -3.152 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -8.485 1.563 -2.679 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.168 2.355 -1.577 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.934 2.210 -0.942 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 50 ATOM 50 C LIG 1 -1.420 -3.383 0.182 0.00 0.00 +0.337 C ATOM 51 O LIG 1 -2.312 -4.014 -0.377 0.00 0.00 -0.248 OA BRANCH 50 53 ATOM 52 C LIG 1 -0.029 -5.268 0.210 0.00 0.00 +0.280 C ATOM 53 O LIG 1 -0.216 -3.897 0.565 0.00 0.00 -0.466 OA ENDBRANCH 50 53 ENDBRANCH 1 50 TORSDOF 20