REMARK Name = BDB020388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.391 -1.314 -0.058 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -0.725 -0.084 0.454 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.622 0.927 -0.709 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.144 0.337 -1.844 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.542 0.218 -1.869 0.00 0.00 +0.233 C ATOM 6 O LIG 1 2.081 -0.728 -2.460 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.554 -0.867 -2.352 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.684 -1.916 -1.218 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.488 -0.911 -1.462 0.00 0.00 +0.040 C ATOM 10 C LIG 1 -4.888 -1.829 -0.383 0.00 0.00 +0.102 C ATOM 11 C LIG 1 -4.734 -1.068 0.947 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -3.365 -0.653 0.923 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.761 -1.414 -0.025 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.503 -2.138 -0.797 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -5.690 -3.129 -0.327 0.00 0.00 +0.040 C BRANCH 11 16 ATOM 16 C LIG 1 -5.040 -1.811 2.234 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -4.109 -2.667 2.842 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.429 -3.349 4.018 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.684 -3.188 4.600 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.621 -2.344 4.008 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.302 -1.661 2.833 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -0.343 2.373 -0.292 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.349 3.254 -1.355 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -0.570 2.899 -2.279 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -0.215 2.720 0.876 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.312 4.686 -1.164 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -1.706 5.209 -1.316 0.00 0.00 +0.008 A ATOM 28 S LIG 1 -2.678 5.486 0.061 0.00 0.00 -0.092 S ATOM 29 C LIG 1 -4.015 6.017 -0.881 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -3.723 5.985 -2.245 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.724 6.389 -3.143 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -5.938 6.797 -2.704 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 -6.179 6.817 -1.378 0.00 0.00 +0.112 A ATOM 34 C LIG 1 -5.265 6.441 -0.412 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -2.384 5.520 -2.478 0.00 0.00 +0.022 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 36 ATOM 36 C LIG 1 2.452 1.299 -1.229 0.00 0.00 +0.138 C BRANCH 36 37 ATOM 37 N LIG 1 3.667 1.455 -2.063 0.00 0.00 -0.320 NA ATOM 38 H LIG 1 3.381 1.735 -3.002 0.00 0.00 +0.119 HD ATOM 39 H LIG 1 4.055 0.519 -2.213 0.00 0.00 +0.119 HD ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 2.819 1.013 0.234 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.305 -0.395 0.609 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.705 -0.757 0.108 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 5.231 -2.020 0.810 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 6.521 -2.490 0.281 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 6.893 -3.799 0.845 0.00 0.00 +0.084 C ATOM 46 C LIG 1 7.933 -3.714 1.961 0.00 0.00 +0.015 C ATOM 47 C LIG 1 9.226 -3.065 1.470 0.00 0.00 +0.002 C ATOM 48 C LIG 1 8.982 -2.085 0.324 0.00 0.00 +0.015 C ATOM 49 C LIG 1 7.583 -1.477 0.401 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 5 36 TORSDOF 12