REMARK Name = BDB043308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.751 -1.733 -3.068 0.00 0.00 +0.303 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.958 -1.061 -2.561 0.00 0.00 -0.287 N ATOM 3 H LIG 1 -2.341 -0.324 -3.147 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 -2.369 -1.225 -1.264 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -1.774 -1.972 -0.491 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.638 -0.465 -0.906 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -4.794 -1.474 -1.076 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -6.175 -0.856 -0.970 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -6.990 -0.956 0.196 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -8.264 -0.330 0.189 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -9.096 -0.403 1.319 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -8.694 -1.086 2.465 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.452 -1.704 2.494 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -8.698 0.368 -0.947 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -7.896 0.460 -2.080 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.614 -1.641 1.377 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -6.646 -0.145 -2.091 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.544 0.098 0.525 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -2.558 1.230 0.810 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -2.402 1.711 2.149 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -1.497 2.774 2.403 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -1.319 3.260 3.709 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -2.027 2.717 4.779 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.923 1.683 4.554 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -0.774 3.344 1.348 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -0.932 2.880 0.048 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -3.108 1.189 3.260 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -1.819 1.840 -0.219 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 0.905 -1.553 -1.296 0.00 0.00 -0.307 N ATOM 30 H LIG 1 0.172 -1.998 -0.738 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.469 -1.015 -2.499 0.00 0.00 +0.256 C ATOM 32 O LIG 1 0.986 -0.025 -3.009 0.00 0.00 -0.272 OA BRANCH 29 33 ATOM 33 C LIG 1 2.085 -1.027 -0.581 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.379 -1.558 -1.289 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 3.389 -1.260 -2.694 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 3.016 -0.354 -2.786 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 4.726 -1.131 -0.705 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 6.200 0.714 -0.224 0.00 0.00 -0.315 N ATOM 39 H LIG 1 6.835 -0.016 0.075 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.963 0.365 -0.723 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.143 1.180 -1.129 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 6.672 2.085 -0.182 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 6.545 2.741 1.204 0.00 0.00 +0.003 C ATOM 44 C LIG 1 5.080 3.011 1.560 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 8.710 1.725 2.128 0.00 0.00 +0.004 C ATOM 46 C LIG 1 7.219 1.946 2.339 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 2.002 -1.467 0.901 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 2.589 -0.478 1.928 0.00 0.00 -0.015 C ATOM 49 C LIG 1 2.659 -1.145 3.306 0.00 0.00 +0.007 C ATOM 50 C LIG 1 1.758 0.801 2.026 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 S LIG 1 -0.648 -1.807 -4.870 0.00 0.00 -0.001 S ATOM 52 O LIG 1 -1.455 -2.945 -5.288 0.00 0.00 -0.172 OA ATOM 53 O LIG 1 -0.998 -0.490 -5.383 0.00 0.00 -0.172 OA BRANCH 51 54 ATOM 54 C LIG 1 1.067 -2.173 -5.315 0.00 0.00 +0.127 C ATOM 55 C LIG 1 1.537 -3.483 -4.693 0.00 0.00 +0.031 C ATOM 56 C LIG 1 1.200 -2.230 -6.837 0.00 0.00 +0.031 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 19