REMARK Name = BDB011522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.370 -0.106 -0.138 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.041 -0.870 -0.031 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -1.007 -1.990 0.490 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.088 -0.241 -0.559 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.052 1.113 -1.020 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -0.604 2.110 -0.267 0.00 0.00 +0.156 A ATOM 7 C LIG 1 -0.578 3.453 -0.674 0.00 0.00 +0.102 A ATOM 8 C LIG 1 0.046 3.787 -1.884 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.674 2.806 -2.649 0.00 0.00 +0.003 A ATOM 10 O LIG 1 -1.139 1.792 0.959 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 0.687 1.480 -2.212 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -2.369 1.060 0.849 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.132 -1.649 -0.912 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.472 -1.037 0.136 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -3.341 -1.603 0.967 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -4.012 -1.253 -2.072 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.113 -2.790 -0.514 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.524 -3.793 0.477 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -4.726 -4.343 -2.395 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.662 -3.442 -1.730 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.885 -2.689 -2.390 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 -1.176 4.570 0.108 0.00 0.00 +0.340 C ATOM 23 O LIG 1 -1.458 5.643 -0.399 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.337 4.326 1.425 0.00 0.00 -0.477 OA ATOM 25 H LIG 1 -1.064 3.424 1.694 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 7 22 BRANCH 4 26 ATOM 26 C LIG 1 1.320 -1.035 -0.714 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 2.587 -0.354 -0.200 0.00 0.00 +0.020 A ATOM 28 C LIG 1 2.735 -0.014 1.184 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.898 0.685 1.598 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.068 1.063 2.941 0.00 0.00 +0.023 A ATOM 31 C LIG 1 3.098 0.752 3.895 0.00 0.00 +0.059 A ATOM 32 C LIG 1 1.972 0.025 3.526 0.00 0.00 +0.015 A ATOM 33 C LIG 1 4.893 0.993 0.665 0.00 0.00 +0.012 A ATOM 34 C LIG 1 4.768 0.615 -0.670 0.00 0.00 +0.046 A ATOM 35 C LIG 1 1.796 -0.348 2.191 0.00 0.00 +0.010 A ATOM 36 C LIG 1 3.631 -0.061 -1.109 0.00 0.00 +0.125 A BRANCH 31 37 ATOM 37 C LIG 1 3.261 1.135 5.315 0.00 0.00 +0.337 C ATOM 38 O LIG 1 2.970 0.399 6.241 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 3.718 2.395 5.471 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 3.737 2.928 4.654 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 31 37 BRANCH 36 41 ATOM 41 O LIG 1 3.444 -0.472 -2.405 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 4.516 -0.290 -3.323 0.00 0.00 +0.277 C ENDBRANCH 36 41 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10