REMARK Name = BDB014678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.534 -3.191 -1.347 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.510 -0.080 -1.611 0.00 0.00 +0.060 A ATOM 3 C LIG 1 2.630 -1.062 -1.101 0.00 0.00 +0.168 A ATOM 4 C LIG 1 2.267 -2.170 -1.893 0.00 0.00 +0.149 A ATOM 5 C LIG 1 2.771 -2.290 -3.194 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.607 -1.312 -3.720 0.00 0.00 +0.005 A ATOM 7 C LIG 1 3.976 -0.226 -2.932 0.00 0.00 +0.025 A BRANCH 2 14 ATOM 8 C LIG 1 7.227 2.251 0.700 0.00 0.00 +0.025 C ATOM 9 C LIG 1 5.719 2.158 0.465 0.00 0.00 +0.068 C ATOM 10 N LIG 1 5.220 3.489 0.041 0.00 0.00 -0.311 NA ATOM 11 H LIG 1 5.365 4.155 0.799 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 3.768 3.398 -0.232 0.00 0.00 +0.100 C ATOM 13 C LIG 1 3.413 2.310 -1.272 0.00 0.00 +0.120 C ATOM 14 N LIG 1 3.943 1.001 -0.828 0.00 0.00 -0.326 N ATOM 15 C LIG 1 5.400 1.042 -0.572 0.00 0.00 +0.123 C ENDBRANCH 2 14 BRANCH 3 16 ATOM 16 S LIG 1 1.934 -0.858 0.535 0.00 0.00 +0.066 S ATOM 17 O LIG 1 0.859 -1.815 0.745 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 1.627 0.543 0.767 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 3.213 -1.320 1.589 0.00 0.00 -0.183 NA ATOM 20 C LIG 1 3.634 -2.731 1.463 0.00 0.00 +0.131 C ATOM 21 C LIG 1 2.955 -0.938 2.994 0.00 0.00 +0.131 C ENDBRANCH 16 19 ENDBRANCH 3 16 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.442 -3.666 -2.128 0.00 0.00 +0.324 C BRANCH 22 23 ATOM 23 C LIG 1 -0.698 -2.678 -2.400 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -0.994 -1.850 -1.340 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -0.532 -2.043 -0.448 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.325 -2.674 -3.457 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.169 -0.997 -1.334 0.00 0.00 +0.136 C BRANCH 27 28 ATOM 28 C LIG 1 -3.441 -1.790 -0.982 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -3.376 -2.273 0.366 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -3.108 -1.527 0.929 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.759 -1.016 -1.250 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 N LIG 1 -5.239 0.049 -0.359 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 -5.858 -0.444 0.879 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -6.410 0.664 1.755 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -6.004 2.001 1.577 0.00 0.00 -0.042 A ATOM 36 C LIG 1 -6.520 3.003 2.409 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -7.409 2.678 3.434 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.792 1.352 3.633 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.070 2.359 0.448 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -7.295 0.349 2.799 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -4.309 1.140 -0.095 0.00 0.00 +0.089 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11