REMARK Name = BDB045519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.571 0.348 -2.291 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.350 -1.752 -1.222 0.00 0.00 +0.217 C ATOM 3 N LIG 1 1.639 -0.546 -1.825 0.00 0.00 -0.303 N ATOM 4 H LIG 1 2.535 -0.121 -1.632 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.211 -2.208 -1.155 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 2.548 -2.432 -0.573 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 2.327 -2.430 0.947 0.00 0.00 +0.109 C BRANCH 7 12 ATOM 8 C LIG 1 5.127 1.595 2.822 0.00 0.00 +0.056 C ATOM 9 C LIG 1 3.698 1.421 2.294 0.00 0.00 +0.037 C ATOM 10 C LIG 1 3.604 0.225 1.354 0.00 0.00 +0.109 C ATOM 11 N LIG 1 4.117 -1.001 1.968 0.00 0.00 -0.301 N ATOM 12 C LIG 1 3.650 -2.279 1.674 0.00 0.00 +0.216 C ATOM 13 O LIG 1 4.289 -3.293 1.964 0.00 0.00 -0.276 OA ATOM 14 C LIG 1 5.447 -0.893 2.566 0.00 0.00 +0.109 C ATOM 15 C LIG 1 5.566 0.298 3.513 0.00 0.00 +0.037 C BRANCH 8 17 ATOM 16 C LIG 1 6.487 3.177 4.096 0.00 0.00 +0.101 C ATOM 17 N LIG 1 5.146 2.761 3.713 0.00 0.00 -0.316 NA ATOM 18 H LIG 1 4.594 2.574 4.551 0.00 0.00 +0.122 HD ENDBRANCH 8 17 ENDBRANCH 7 12 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 2.705 -3.868 -1.102 0.00 0.00 +0.048 C BRANCH 19 20 ATOM 20 C LIG 1 3.354 -3.900 -2.466 0.00 0.00 -0.047 A ATOM 21 C LIG 1 2.576 -3.834 -3.626 0.00 0.00 +0.003 A ATOM 22 C LIG 1 3.179 -3.825 -4.885 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.568 -3.882 -4.994 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.353 -3.955 -3.844 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.750 -3.957 -2.585 0.00 0.00 +0.003 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -0.188 0.855 -1.032 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.490 1.277 -1.204 0.00 0.00 -0.308 N ATOM 28 H LIG 1 -1.999 0.935 -2.014 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.378 0.959 0.059 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.359 1.543 -0.039 0.00 0.00 +0.113 C BRANCH 30 31 ATOM 31 C LIG 1 -2.861 0.203 0.566 0.00 0.00 +0.243 C BRANCH 31 32 ATOM 32 C LIG 1 -3.769 -0.547 -0.423 0.00 0.00 +0.338 C ATOM 33 O LIG 1 -3.696 -0.466 -1.644 0.00 0.00 -0.248 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.639 -1.344 0.266 0.00 0.00 -0.460 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.561 -2.113 -0.531 0.00 0.00 +0.170 C ATOM 36 C LIG 1 -6.006 -3.297 0.319 0.00 0.00 +0.052 C ATOM 37 C LIG 1 -6.754 -1.240 -0.910 0.00 0.00 +0.052 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 O LIG 1 -3.460 0.412 1.842 0.00 0.00 -0.379 OA ATOM 39 H LIG 1 -3.820 -0.453 2.118 0.00 0.00 +0.211 HD ENDBRANCH 31 38 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -3.436 2.567 -0.476 0.00 0.00 +0.029 C BRANCH 40 41 ATOM 41 C LIG 1 -4.306 3.265 0.589 0.00 0.00 -0.009 C ATOM 42 C LIG 1 -3.545 3.701 1.845 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.408 4.562 2.772 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.893 4.192 2.755 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -6.123 2.748 2.327 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -5.598 2.490 0.914 0.00 0.00 +0.003 C ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.316 -0.237 -3.403 0.00 0.00 +0.100 C BRANCH 47 48 ATOM 48 S LIG 1 0.564 -0.885 -4.878 0.00 0.00 -0.162 S ATOM 49 C LIG 1 1.478 0.589 -5.385 0.00 0.00 +0.084 C ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18