REMARK Name = BDB053084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.320 0.593 1.264 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -1.851 -0.282 0.226 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -2.797 -1.172 1.004 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.760 -0.823 2.353 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.519 -1.466 3.312 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -4.345 -2.507 2.885 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.394 -2.872 1.526 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.618 -2.204 0.573 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.828 0.299 2.515 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -1.595 0.847 3.576 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.750 -1.118 -0.451 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.594 -1.129 -1.851 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.396 -1.906 -2.461 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.243 -2.687 -1.682 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.454 -3.648 -2.436 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.115 -2.696 -0.297 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.125 -1.919 0.313 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 -0.440 1.713 0.994 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 3.752 0.664 1.077 0.00 0.00 +0.022 A ATOM 20 C LIG 1 3.005 0.674 2.259 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.650 1.008 2.230 0.00 0.00 +0.006 A ATOM 22 C LIG 1 1.024 1.347 1.022 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.784 1.353 -0.157 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.142 1.019 -0.131 0.00 0.00 +0.012 A BRANCH 19 26 ATOM 25 O LIG 1 5.824 0.611 2.178 0.00 0.00 -0.287 OA ATOM 26 C LIG 1 5.199 0.331 1.158 0.00 0.00 +0.193 C BRANCH 26 27 ATOM 27 C LIG 1 5.913 -0.328 0.037 0.00 0.00 +0.022 A ATOM 28 C LIG 1 7.245 0.030 -0.206 0.00 0.00 +0.012 A ATOM 29 C LIG 1 7.954 -0.577 -1.244 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.339 -1.551 -2.031 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.020 -1.926 -1.777 0.00 0.00 +0.001 A ATOM 32 C LIG 1 5.306 -1.321 -0.740 0.00 0.00 +0.012 A ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 33 ATOM 33 O LIG 1 -2.536 0.489 -0.766 0.00 0.00 -0.347 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.632 1.294 -0.329 0.00 0.00 +0.172 C BRANCH 34 35 ATOM 35 C LIG 1 -4.159 2.139 -1.478 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -3.182 2.700 -2.496 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -4.115 1.589 -2.893 0.00 0.00 +0.012 C BRANCH 35 38 ATOM 38 C LIG 1 -5.343 2.994 -1.097 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 -4.923 3.963 -0.149 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 -5.687 4.538 0.026 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10