REMARK Name = BDB011494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.368 1.180 0.568 0.00 0.00 +0.170 C ATOM 2 C LIG 1 -1.994 -0.141 1.040 0.00 0.00 +0.241 C ATOM 3 O LIG 1 -2.911 -0.120 1.870 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.542 -1.318 0.440 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.350 -1.410 -0.360 0.00 0.00 +0.052 A ATOM 6 C LIG 1 0.856 -0.744 -0.023 0.00 0.00 +0.051 A ATOM 7 C LIG 1 1.998 -0.854 -0.861 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.922 -1.623 -2.021 0.00 0.00 +0.024 A ATOM 9 C LIG 1 0.750 -2.306 -2.339 0.00 0.00 +0.004 A ATOM 10 S LIG 1 1.047 0.090 1.570 0.00 0.00 -0.119 S ATOM 11 C LIG 1 -0.368 -2.211 -1.512 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -0.079 1.495 1.320 0.00 0.00 +0.106 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.297 3.459 0.180 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.378 2.225 0.777 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.115 2.010 1.443 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.342 3.764 -0.533 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.442 4.444 0.536 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.830 3.830 0.351 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -3.651 5.674 -1.596 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -3.269 5.727 -0.189 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -2.270 5.954 -0.151 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 N LIG 1 3.181 -0.179 -0.471 0.00 0.00 -0.285 N ATOM 23 H LIG 1 3.106 0.325 0.409 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 4.404 -0.135 -1.117 0.00 0.00 +0.217 C ATOM 25 O LIG 1 4.693 -0.691 -2.170 0.00 0.00 -0.275 OA BRANCH 24 26 ATOM 26 C LIG 1 5.408 0.696 -0.333 0.00 0.00 +0.096 C BRANCH 26 27 ATOM 27 C LIG 1 6.727 0.880 -1.079 0.00 0.00 +0.010 C BRANCH 27 28 ATOM 28 C LIG 1 7.713 1.825 -0.382 0.00 0.00 +0.008 C BRANCH 28 29 ATOM 29 C LIG 1 8.297 1.280 0.923 0.00 0.00 +0.074 C BRANCH 29 30 ATOM 30 C LIG 1 7.467 1.575 2.162 0.00 0.00 +0.130 C ATOM 31 O LIG 1 6.419 2.218 2.130 0.00 0.00 -0.298 OA ATOM 32 C LIG 1 8.004 1.033 3.462 0.00 0.00 +0.086 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 7 22 BRANCH 4 33 ATOM 33 C LIG 1 -2.308 -2.546 0.695 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 -3.507 -2.808 -0.211 0.00 0.00 -0.022 A ATOM 35 C LIG 1 -4.195 -4.059 -0.135 0.00 0.00 -0.013 A ATOM 36 C LIG 1 -5.302 -4.288 -0.994 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -5.993 -5.511 -0.948 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -5.614 -6.518 -0.064 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -4.540 -6.313 0.790 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.714 -3.293 -1.888 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -5.053 -2.071 -1.946 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -3.842 -5.102 0.755 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -3.965 -1.830 -1.114 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 11