REMARK Name = BDB004325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 2.623 0.042 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.222 1.556 -0.487 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.240 1.406 0.656 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.481 2.294 0.470 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.386 1.797 -0.658 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.712 0.377 -0.463 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.563 -0.517 -0.295 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.683 -0.048 0.858 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.556 1.850 1.855 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.781 2.247 1.506 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.971 0.044 0.027 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.173 -0.907 1.036 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.456 -1.249 1.488 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.596 -0.647 0.943 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.410 0.300 -0.068 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.125 0.630 -0.515 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -8.983 -1.056 1.427 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -9.651 -2.135 0.530 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -11.069 -2.385 1.060 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -11.900 -1.223 1.110 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.317 -0.095 1.621 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -12.202 0.935 1.940 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.720 2.121 2.478 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.363 2.292 2.709 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.476 1.266 2.373 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.937 0.071 1.788 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.607 -1.915 -0.983 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -8.673 -2.639 -1.749 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -8.584 -2.468 -3.132 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.425 -1.567 -3.778 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.354 -0.838 -3.039 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.443 -1.010 -1.655 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -12.622 3.101 2.768 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -12.154 3.833 3.202 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.052 2.745 -0.709 0.00 0.00 +0.090 C BRANCH 35 46 ATOM 36 N LIG 1 11.047 -1.626 -0.312 0.00 0.00 -0.281 N ATOM 37 C LIG 1 10.458 -2.294 -1.378 0.00 0.00 +0.248 C ATOM 38 O LIG 1 10.967 -3.112 -2.122 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 9.069 -1.832 -1.453 0.00 0.00 +0.045 A ATOM 40 C LIG 1 8.062 -2.230 -2.307 0.00 0.00 +0.015 A ATOM 41 C LIG 1 6.816 -1.607 -2.168 0.00 0.00 +0.027 A ATOM 42 C LIG 1 6.582 -0.605 -1.195 0.00 0.00 +0.073 A ATOM 43 N LIG 1 5.345 0.026 -1.077 0.00 0.00 -0.318 N ATOM 44 C LIG 1 5.274 1.129 -0.106 0.00 0.00 +0.125 C ATOM 45 C LIG 1 3.799 1.341 0.328 0.00 0.00 +0.110 C ATOM 46 N LIG 1 2.819 1.498 -0.776 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 3.455 1.309 -2.095 0.00 0.00 +0.103 C ATOM 48 C LIG 1 6.155 0.807 1.105 0.00 0.00 +0.252 C ATOM 49 O LIG 1 7.525 0.636 0.713 0.00 0.00 -0.488 OA ATOM 50 C LIG 1 4.376 0.065 -2.181 0.00 0.00 +0.121 C ATOM 51 C LIG 1 7.642 -0.275 -0.311 0.00 0.00 +0.147 A ATOM 52 C LIG 1 8.881 -0.867 -0.471 0.00 0.00 +0.025 A ATOM 53 C LIG 1 10.150 -0.636 0.274 0.00 0.00 +0.148 C BRANCH 36 60 ATOM 54 O LIG 1 16.084 -0.075 1.188 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 15.055 -0.603 0.777 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.475 -0.201 -0.399 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.909 0.602 -0.834 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.168 -0.418 -0.772 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.624 0.327 -1.584 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 12.488 -1.625 -0.104 0.00 0.00 +0.163 C ATOM 61 C LIG 1 12.863 -1.652 1.375 0.00 0.00 +0.041 C ATOM 62 C LIG 1 14.376 -1.734 1.513 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 46 ENDBRANCH 1 35 TORSDOF 7