REMARK Name = BDB004317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.570 1.433 0.034 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.875 2.560 0.645 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.811 3.121 -0.300 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.106 2.060 -0.950 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.249 0.659 -0.448 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.748 0.387 -0.595 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.014 -0.017 -0.225 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.710 0.694 0.762 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -5.977 1.589 1.556 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.610 1.808 1.336 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.909 1.162 0.313 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.650 0.242 -0.452 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.205 0.545 1.049 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.540 -0.563 2.081 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.064 -0.583 2.275 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.818 -0.790 1.080 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.412 -0.077 -0.016 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.317 -0.059 -1.081 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -11.016 0.650 -2.237 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.822 1.349 -2.347 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.914 1.320 -1.285 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.176 0.572 -0.120 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -7.942 -1.951 1.861 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -6.793 -2.320 2.585 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.237 -3.595 2.454 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.816 -4.524 1.595 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.943 -4.173 0.858 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.498 -2.897 0.988 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.928 0.639 -3.250 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -11.606 1.212 -3.963 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -6.015 -2.033 -1.464 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -6.732 -0.894 -0.994 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 1.588 2.463 -0.754 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.542 1.762 -1.639 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.749 2.593 -1.870 0.00 0.00 +0.103 C ATOM 36 C LIG 1 4.796 2.561 -0.729 0.00 0.00 +0.120 C ATOM 37 N LIG 1 5.176 1.171 -0.379 0.00 0.00 -0.326 N ATOM 38 C LIG 1 4.457 0.119 -1.112 0.00 0.00 +0.120 C ATOM 39 C LIG 1 2.936 0.428 -1.107 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 6.487 0.975 0.042 0.00 0.00 +0.048 A ATOM 41 C LIG 1 7.343 -0.006 -0.475 0.00 0.00 +0.134 A ATOM 42 N LIG 1 8.625 -0.225 -0.083 0.00 0.00 -0.249 NA ATOM 43 C LIG 1 9.081 0.567 0.923 0.00 0.00 +0.125 A ATOM 44 C LIG 1 8.329 1.565 1.523 0.00 0.00 +0.035 A ATOM 45 C LIG 1 7.029 1.769 1.062 0.00 0.00 +0.027 A BRANCH 43 46 ATOM 46 C LIG 1 10.490 0.315 1.365 0.00 0.00 +0.263 C ATOM 47 N LIG 1 11.168 -0.603 0.589 0.00 0.00 -0.299 N ATOM 48 H LIG 1 10.567 -1.131 -0.046 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 10.976 0.890 2.332 0.00 0.00 -0.269 OA BRANCH 47 50 ATOM 50 C LIG 1 12.464 -1.147 0.968 0.00 0.00 +0.160 C ATOM 51 C LIG 1 12.785 -2.307 0.015 0.00 0.00 +0.240 C ATOM 52 O LIG 1 12.208 -3.391 0.081 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 13.650 -2.039 -1.020 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.791 -2.793 -1.679 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 14.130 -0.813 -1.413 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.707 -0.661 -2.490 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 13.837 0.351 -0.495 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.594 -0.120 0.933 0.00 0.00 +0.041 C ENDBRANCH 47 50 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10