REMARK Name = BDB004387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.922 0.098 2.628 0.00 0.00 +0.118 C ATOM 2 C LIG 1 0.872 -0.020 1.505 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.525 -0.193 2.131 0.00 0.00 +0.118 C ATOM 4 C LIG 1 -0.577 -1.519 2.899 0.00 0.00 +0.096 C ATOM 5 N LIG 1 0.660 -1.859 3.617 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 1.212 -2.491 3.026 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.498 -0.686 3.893 0.00 0.00 +0.096 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 3.770 0.420 1.048 0.00 0.00 -0.310 N ATOM 9 H LIG 1 3.048 0.550 0.348 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.356 -0.225 2.199 0.00 0.00 +0.220 C ATOM 11 O LIG 1 4.119 -0.917 2.868 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 5.087 0.131 0.466 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 5.019 -1.183 -0.338 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 4.170 -0.998 -1.479 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 3.061 -1.941 -3.366 0.00 0.00 +0.034 C ATOM 16 C LIG 1 3.965 -2.220 -2.182 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 5.527 1.346 -0.374 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 6.897 1.222 -1.067 0.00 0.00 -0.015 C ATOM 19 C LIG 1 7.178 2.486 -1.884 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.034 0.988 -0.073 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 -1.613 -0.176 1.053 0.00 0.00 +0.228 C ATOM 22 N LIG 1 -2.842 0.428 1.366 0.00 0.00 -0.253 N ATOM 23 O LIG 1 -1.347 -0.699 -0.037 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.876 0.522 0.365 0.00 0.00 +0.131 A ATOM 25 N LIG 1 -4.699 1.595 0.419 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -5.685 1.700 -0.498 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -5.938 0.770 -1.499 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -5.080 -0.335 -1.550 0.00 0.00 +0.128 A ATOM 29 C LIG 1 -4.059 -0.464 -0.602 0.00 0.00 +0.090 A BRANCH 27 30 ATOM 30 C LIG 1 -7.064 0.971 -2.498 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -6.684 2.039 -3.527 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -8.398 1.316 -1.827 0.00 0.00 +0.012 C ENDBRANCH 27 30 BRANCH 28 33 ATOM 33 O LIG 1 -5.325 -1.249 -2.543 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -4.322 -2.228 -2.794 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 22 24 BRANCH 22 35 ATOM 35 C LIG 1 -2.997 1.289 2.532 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -4.290 1.396 3.315 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -3.109 0.731 3.935 0.00 0.00 +0.025 C ENDBRANCH 22 35 ENDBRANCH 3 21 BRANCH 2 38 ATOM 38 O LIG 1 1.197 -1.117 0.645 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 0.473 -1.189 -0.015 0.00 0.00 +0.210 HD ENDBRANCH 2 38 TORSDOF 13