REMARK Name = BDB004216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.580 1.849 0.753 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.929 0.408 1.172 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.066 -0.183 0.340 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -3.252 0.651 0.455 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -3.125 2.063 0.776 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -1.813 2.599 0.206 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.471 0.141 0.070 0.00 0.00 +0.218 A ATOM 8 N LIG 1 -5.567 0.907 0.191 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -6.752 0.385 -0.184 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -6.906 -0.881 -0.703 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -5.729 -1.592 -0.785 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -4.526 -1.112 -0.414 0.00 0.00 -0.222 NA BRANCH 10 13 ATOM 13 C LIG 1 -8.229 -1.478 -1.123 0.00 0.00 +0.066 C ATOM 14 C LIG 1 -9.018 -2.109 0.056 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.388 -2.565 -0.464 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -11.168 -1.533 -1.071 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.502 -0.718 -1.944 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.321 0.060 -2.766 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.747 0.913 -3.700 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.369 0.998 -3.824 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.551 0.231 -2.993 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.106 -0.616 -2.014 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -9.098 -1.288 1.342 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.231 -1.607 2.404 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.247 -0.876 3.593 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.132 0.187 3.745 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.996 0.519 2.706 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.979 -0.210 1.514 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.510 1.683 -4.526 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -12.446 1.528 -4.318 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.558 1.911 -0.292 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 10.224 -1.087 -0.160 0.00 0.00 -0.281 N ATOM 33 C LIG 1 10.102 -0.404 1.041 0.00 0.00 +0.248 C ATOM 34 O LIG 1 10.942 -0.232 1.903 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 8.733 0.118 1.094 0.00 0.00 +0.045 A ATOM 36 C LIG 1 8.107 0.821 2.099 0.00 0.00 +0.015 A ATOM 37 C LIG 1 6.778 1.209 1.885 0.00 0.00 +0.027 A ATOM 38 C LIG 1 6.081 0.892 0.692 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.743 1.292 0.486 0.00 0.00 -0.318 N ATOM 40 C LIG 1 4.110 0.554 -0.635 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.759 1.206 -1.014 0.00 0.00 +0.110 C ATOM 42 N LIG 1 1.820 1.279 0.133 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.478 2.029 1.229 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.058 0.567 -1.835 0.00 0.00 +0.252 C ATOM 45 O LIG 1 6.269 -0.142 -1.546 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 3.851 1.444 1.651 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.797 0.202 -0.325 0.00 0.00 +0.147 A ATOM 48 C LIG 1 8.105 -0.191 -0.104 0.00 0.00 +0.025 A ATOM 49 C LIG 1 9.046 -0.913 -1.003 0.00 0.00 +0.148 C BRANCH 32 56 ATOM 50 O LIG 1 15.580 -1.860 -1.200 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 14.377 -1.760 -0.978 0.00 0.00 +0.219 C ATOM 52 N LIG 1 13.691 -0.616 -1.302 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.242 0.134 -1.696 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 12.332 -0.402 -1.256 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.852 0.628 -1.727 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 11.486 -1.565 -0.712 0.00 0.00 +0.163 C ATOM 57 C LIG 1 12.303 -2.411 0.264 0.00 0.00 +0.041 C ATOM 58 C LIG 1 13.562 -2.908 -0.429 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7