REMARK Name = BDB054782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.568 0.558 -0.082 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.258 0.809 1.115 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.599 -0.073 1.494 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.295 1.256 1.844 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.706 -0.471 0.221 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 2.586 -0.605 -0.893 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.900 0.282 -1.161 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.543 -0.199 1.493 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.298 1.146 1.497 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.532 1.095 0.593 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.555 0.281 1.001 0.00 0.00 -0.314 N ATOM 12 H LIG 1 5.418 -0.323 1.797 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.557 1.733 -0.458 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 6.845 0.224 0.329 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 7.040 -0.994 -0.610 0.00 0.00 +0.057 C ATOM 16 C LIG 1 6.767 -2.306 0.143 0.00 0.00 +0.022 C ATOM 17 C LIG 1 6.115 -0.892 -1.832 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 8.505 -0.983 -1.079 0.00 0.00 +0.218 C ATOM 19 O LIG 1 9.330 -0.142 -0.733 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 8.897 -1.989 -1.914 0.00 0.00 -0.329 N ATOM 21 H LIG 1 8.247 -2.607 -2.378 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.845 -1.943 -2.273 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 3.567 1.685 2.932 0.00 0.00 -0.005 C ATOM 24 C LIG 1 4.256 3.054 2.903 0.00 0.00 +0.008 C ATOM 25 C LIG 1 4.313 0.744 3.882 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.308 0.036 -1.273 0.00 0.00 +0.106 C BRANCH 26 31 ATOM 27 N LIG 1 -3.537 -0.436 -1.396 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -3.017 -0.530 -2.695 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -3.437 -1.315 -3.552 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 -1.887 0.434 -3.092 0.00 0.00 +0.181 C ATOM 31 N LIG 1 -1.157 1.040 -1.956 0.00 0.00 -0.291 NA ATOM 32 C LIG 1 -2.162 1.688 -1.113 0.00 0.00 +0.104 C ATOM 33 C LIG 1 -3.214 0.726 -0.548 0.00 0.00 +0.129 C BRANCH 27 35 ATOM 34 C LIG 1 -5.142 -1.380 0.314 0.00 0.00 +0.142 A ATOM 35 C LIG 1 -4.274 -1.532 -0.791 0.00 0.00 +0.078 A ATOM 36 C LIG 1 -4.081 -2.846 -1.261 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -4.685 -3.953 -0.650 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.489 -3.779 0.467 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -5.708 -2.496 0.954 0.00 0.00 +0.047 A BRANCH 34 40 ATOM 40 O LIG 1 -5.429 -0.138 0.826 0.00 0.00 -0.490 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.816 0.223 0.690 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 -7.082 0.868 -0.672 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 -8.554 1.198 -0.864 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 -10.338 2.454 0.017 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -8.960 2.130 0.137 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 27 35 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 18