REMARK Name = BDB026597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.021 2.467 1.344 0.00 0.00 +0.255 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.754 0.995 0.435 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.851 0.726 1.408 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.958 2.096 0.183 0.00 0.00 +0.239 C ATOM 5 O LIG 1 -3.009 2.723 -0.871 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.927 0.717 -0.403 0.00 0.00 +0.164 C BRANCH 6 9 ATOM 7 C LIG 1 -7.811 3.166 0.423 0.00 0.00 +0.164 C ATOM 8 N LIG 1 -6.987 2.196 -0.317 0.00 0.00 -0.286 N ATOM 9 C LIG 1 -6.082 1.415 0.372 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -6.173 1.287 1.598 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -6.887 2.570 -1.720 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -8.051 3.531 -1.942 0.00 0.00 +0.134 C ATOM 13 C LIG 1 -8.124 4.261 -0.606 0.00 0.00 +0.065 C BRANCH 7 16 ATOM 14 N LIG 1 -9.836 1.646 0.786 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -10.649 1.531 1.380 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -9.118 2.747 1.133 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -9.636 3.509 1.958 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -9.376 0.471 0.095 0.00 0.00 +0.139 C BRANCH 18 22 ATOM 19 C LIG 1 -12.424 -2.599 -0.042 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -11.357 -2.690 0.861 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -10.376 -1.696 0.910 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -10.439 -0.593 0.050 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -11.515 -0.488 -0.842 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -12.496 -1.483 -0.887 0.00 0.00 +0.009 A BRANCH 19 27 ATOM 25 C LIG 1 -14.270 -3.798 2.346 0.00 0.00 +0.067 C ATOM 26 C LIG 1 -14.234 -4.195 0.912 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -13.440 -3.654 -0.092 0.00 0.00 +0.042 A ATOM 28 S LIG 1 -13.763 -4.467 -1.575 0.00 0.00 -0.075 S ATOM 29 C LIG 1 -14.909 -5.451 -0.773 0.00 0.00 +0.156 A ATOM 30 N LIG 1 -15.074 -5.223 0.509 0.00 0.00 -0.252 NA ENDBRANCH 19 27 ENDBRANCH 18 22 ENDBRANCH 14 18 ENDBRANCH 7 16 BRANCH 12 31 ATOM 31 O LIG 1 -7.833 4.421 -3.020 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -7.048 4.963 -2.826 0.00 0.00 +0.210 HD ENDBRANCH 12 31 ENDBRANCH 6 9 BRANCH 6 33 ATOM 33 C LIG 1 -5.125 -0.811 -0.637 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -5.448 -1.581 0.656 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -6.258 -1.055 -1.649 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.834 -1.408 -1.244 0.00 0.00 +0.013 C ENDBRANCH 6 33 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 37 ATOM 37 O LIG 1 -0.835 3.171 1.016 0.00 0.00 -0.368 OA BRANCH 37 38 ATOM 38 C LIG 1 0.132 2.394 0.297 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 C LIG 1 0.811 1.345 1.186 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 0.024 0.149 1.252 0.00 0.00 -0.375 OA BRANCH 40 41 ATOM 41 C LIG 1 0.420 -0.842 0.303 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 1.500 -1.752 0.893 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 1.944 -2.713 -0.064 0.00 0.00 -0.374 OA BRANCH 43 44 ATOM 44 C LIG 1 3.059 -2.283 -0.853 0.00 0.00 +0.201 C BRANCH 44 45 ATOM 45 C LIG 1 4.388 -2.617 -0.168 0.00 0.00 +0.257 C BRANCH 45 46 ATOM 46 O LIG 1 4.707 -1.675 0.861 0.00 0.00 -0.488 OA BRANCH 46 47 ATOM 47 C LIG 1 5.443 -0.576 0.533 0.00 0.00 +0.139 A ATOM 48 C LIG 1 5.807 -0.148 -0.734 0.00 0.00 +0.156 A ATOM 49 N LIG 1 6.546 0.960 -0.980 0.00 0.00 -0.253 NA ATOM 50 C LIG 1 6.972 1.687 0.083 0.00 0.00 +0.079 A ATOM 51 C LIG 1 6.623 1.348 1.387 0.00 0.00 +0.030 A ATOM 52 C LIG 1 5.856 0.205 1.607 0.00 0.00 +0.049 A BRANCH 50 53 ATOM 53 C LIG 1 7.814 2.926 -0.169 0.00 0.00 +0.284 C BRANCH 53 54 ATOM 54 O LIG 1 8.554 2.901 -1.394 0.00 0.00 -0.486 OA BRANCH 54 55 ATOM 55 C LIG 1 9.671 2.114 -1.480 0.00 0.00 +0.123 A ATOM 56 C LIG 1 10.244 1.381 -0.431 0.00 0.00 +0.077 A ATOM 57 C LIG 1 11.390 0.618 -0.705 0.00 0.00 +0.115 A ATOM 58 C LIG 1 11.909 0.615 -1.986 0.00 0.00 +0.157 A ATOM 59 O LIG 1 12.995 -0.204 -1.992 0.00 0.00 -0.424 OA ATOM 60 C LIG 1 13.089 -0.653 -0.701 0.00 0.00 +0.292 A ATOM 61 C LIG 1 11.387 1.329 -3.053 0.00 0.00 +0.052 A ATOM 62 N LIG 1 12.155 -0.185 0.104 0.00 0.00 -0.195 NA ATOM 63 C LIG 1 10.245 2.085 -2.763 0.00 0.00 +0.049 A BRANCH 60 64 ATOM 64 N LIG 1 14.090 -1.516 -0.405 0.00 0.00 -0.276 N ATOM 65 C LIG 1 15.316 -1.487 -1.224 0.00 0.00 +0.183 C ATOM 66 C LIG 1 16.458 -0.763 -0.566 0.00 0.00 +0.127 A ATOM 67 N LIG 1 16.396 -0.421 0.764 0.00 0.00 -0.332 N ATOM 68 C LIG 1 17.559 0.201 1.101 0.00 0.00 +0.107 A ATOM 69 C LIG 1 18.298 0.208 -0.060 0.00 0.00 +0.130 A ATOM 70 C LIG 1 15.244 -0.669 1.612 0.00 0.00 +0.142 C ATOM 71 N LIG 1 17.611 -0.397 -1.085 0.00 0.00 -0.239 NA ATOM 72 C LIG 1 14.348 -1.766 1.021 0.00 0.00 +0.131 C ENDBRANCH 60 64 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 24