REMARK Name = BDB043777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.478 -1.692 -0.289 0.00 0.00 +0.224 C ATOM 2 N LIG 1 0.887 -1.848 -0.147 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.466 -1.872 -0.980 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.250 -1.609 0.662 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.584 -1.935 1.137 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.218 -3.211 1.934 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.728 -4.565 1.384 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.892 -5.123 0.220 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.626 -6.181 -0.611 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.670 -6.931 0.204 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.735 -5.990 0.770 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.221 -4.571 1.034 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.433 -0.631 1.988 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 2.213 -0.742 3.180 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.645 -1.127 3.870 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.946 0.597 1.201 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 1.998 1.916 1.999 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 3.005 2.966 1.476 0.00 0.00 +0.219 C ATOM 19 N LIG 1 3.182 3.245 0.133 0.00 0.00 -0.297 N ATOM 20 C LIG 1 2.542 2.600 -1.020 0.00 0.00 +0.136 C ATOM 21 C LIG 1 2.731 3.405 -2.313 0.00 0.00 +0.179 C ATOM 22 O LIG 1 4.107 3.626 -2.644 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 4.956 3.800 -1.502 0.00 0.00 +0.179 C ATOM 24 C LIG 1 4.213 4.229 -0.233 0.00 0.00 +0.136 C ATOM 25 O LIG 1 3.643 3.606 2.323 0.00 0.00 -0.275 OA ENDBRANCH 17 18 BRANCH 17 26 ATOM 26 C LIG 1 0.614 2.508 2.375 0.00 0.00 -0.005 C ATOM 27 C LIG 1 0.730 3.604 3.443 0.00 0.00 +0.008 C ATOM 28 C LIG 1 -0.192 3.042 1.198 0.00 0.00 +0.008 C ENDBRANCH 17 26 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 -0.943 -1.561 -1.738 0.00 0.00 +0.147 C BRANCH 29 33 ATOM 30 C LIG 1 -2.258 3.195 -2.074 0.00 0.00 +0.086 A ATOM 31 C LIG 1 -1.486 2.002 -2.287 0.00 0.00 +0.183 A ATOM 32 N LIG 1 -1.830 0.857 -1.621 0.00 0.00 -0.282 N ATOM 33 C LIG 1 -0.945 -0.099 -2.078 0.00 0.00 +0.150 A ATOM 34 N LIG 1 -0.079 0.484 -2.893 0.00 0.00 -0.133 NA ATOM 35 C LIG 1 -2.872 0.881 -0.712 0.00 0.00 +0.123 A ATOM 36 C LIG 1 -3.556 2.033 -0.535 0.00 0.00 +0.089 A ATOM 37 N LIG 1 -0.423 1.810 -3.027 0.00 0.00 -0.128 NA ATOM 38 N LIG 1 -3.255 3.200 -1.229 0.00 0.00 -0.246 NA BRANCH 36 39 ATOM 39 C LIG 1 -4.643 2.103 0.466 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -4.822 3.254 1.234 0.00 0.00 +0.120 A ATOM 41 N LIG 1 -5.781 3.411 2.182 0.00 0.00 -0.263 NA ATOM 42 C LIG 1 -6.622 2.373 2.367 0.00 0.00 +0.111 A ATOM 43 C LIG 1 -6.551 1.192 1.650 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -5.551 1.059 0.685 0.00 0.00 +0.013 A ENDBRANCH 36 39 BRANCH 30 45 ATOM 45 C LIG 1 -1.900 4.458 -2.824 0.00 0.00 +0.059 C BRANCH 45 47 ATOM 46 C LIG 1 -1.498 6.065 -0.897 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.881 5.300 -2.059 0.00 0.00 +0.003 C ENDBRANCH 45 47 ENDBRANCH 30 45 ENDBRANCH 29 33 BRANCH 29 48 ATOM 48 C LIG 1 -2.305 -2.220 -1.999 0.00 0.00 +0.057 C BRANCH 48 49 ATOM 49 C LIG 1 -2.249 -3.725 -2.001 0.00 0.00 -0.028 A ATOM 50 C LIG 1 -1.767 -4.429 -3.101 0.00 0.00 +0.114 A ATOM 51 N LIG 1 -1.687 -5.776 -3.162 0.00 0.00 -0.263 NA ATOM 52 C LIG 1 -2.121 -6.461 -2.083 0.00 0.00 +0.111 A ATOM 53 C LIG 1 -2.621 -5.859 -0.941 0.00 0.00 +0.020 A ATOM 54 C LIG 1 -2.678 -4.469 -0.899 0.00 0.00 +0.006 A ENDBRANCH 48 49 ENDBRANCH 29 48 ENDBRANCH 1 29 TORSDOF 16