REMARK Name = BDB045001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.065 -0.079 -0.149 0.00 0.00 +0.080 A ATOM 2 C LIG 1 2.228 0.088 -1.534 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.119 0.245 -2.371 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.173 0.237 -1.839 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.363 0.072 -0.462 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.757 -0.085 0.374 0.00 0.00 +0.044 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -1.667 0.061 0.102 0.00 0.00 -0.219 N ATOM 8 N LIG 1 -1.870 -0.097 1.430 0.00 0.00 -0.060 NA ATOM 9 N LIG 1 -3.174 -0.066 1.664 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -3.820 0.114 0.472 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -2.882 0.198 -0.533 0.00 0.00 +0.144 A BRANCH 10 12 ATOM 12 C LIG 1 -5.265 0.197 0.342 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -5.891 0.383 -0.896 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -7.285 0.460 -0.998 0.00 0.00 +0.124 A ATOM 15 C LIG 1 -8.071 0.351 0.152 0.00 0.00 +0.091 A ATOM 16 C LIG 1 -7.465 0.165 1.396 0.00 0.00 +0.124 A ATOM 17 C LIG 1 -6.071 0.090 1.483 0.00 0.00 +0.056 A BRANCH 14 18 ATOM 18 O LIG 1 -7.747 0.643 -2.274 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 -9.156 0.730 -2.447 0.00 0.00 +0.277 C ENDBRANCH 14 18 BRANCH 16 20 ATOM 20 O LIG 1 -8.114 0.043 2.595 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -9.534 0.111 2.579 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 10 12 ENDBRANCH 5 7 BRANCH 1 24 ATOM 22 N LIG 1 4.470 -0.246 0.294 0.00 0.00 -0.281 N ATOM 23 H LIG 1 4.515 -0.121 -0.714 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 3.196 -0.255 0.829 0.00 0.00 +0.252 C ATOM 25 O LIG 1 2.925 -0.392 2.017 0.00 0.00 -0.270 OA BRANCH 22 28 ATOM 26 C LIG 1 8.129 -0.474 0.769 0.00 0.00 +0.061 A ATOM 27 C LIG 1 6.862 -0.341 0.182 0.00 0.00 +0.038 A ATOM 28 C LIG 1 5.700 -0.387 0.966 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.822 -0.567 2.345 0.00 0.00 +0.023 A ATOM 30 C LIG 1 7.081 -0.699 2.936 0.00 0.00 +0.003 A ATOM 31 C LIG 1 8.232 -0.653 2.152 0.00 0.00 +0.015 A BRANCH 26 32 ATOM 32 C LIG 1 9.386 -0.431 -0.028 0.00 0.00 +0.339 C ATOM 33 O LIG 1 10.499 -0.543 0.460 0.00 0.00 -0.245 OA BRANCH 32 35 ATOM 34 C LIG 1 10.277 -0.201 -2.173 0.00 0.00 +0.280 C ATOM 35 O LIG 1 9.114 -0.252 -1.346 0.00 0.00 -0.464 OA ENDBRANCH 32 35 ENDBRANCH 26 32 ENDBRANCH 22 28 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 O LIG 1 3.478 0.102 -2.101 0.00 0.00 -0.506 OA ATOM 37 H LIG 1 3.388 0.227 -3.063 0.00 0.00 +0.292 HD ENDBRANCH 2 36 TORSDOF 9