REMARK Name = BDB044464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.009 1.032 1.010 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.147 1.962 1.384 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.149 0.275 0.847 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.095 -0.945 0.700 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.474 1.074 0.843 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 3.619 0.177 0.731 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.709 -0.330 -0.143 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.145 -0.435 1.851 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.750 -0.183 2.990 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.267 -1.462 1.571 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 5.978 -1.672 2.830 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.414 -1.857 3.651 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 7.121 -0.991 3.114 0.00 0.00 +0.401 C ATOM 14 O LIG 1 7.799 -0.381 2.302 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 7.374 -1.091 4.440 0.00 0.00 -0.451 OA BRANCH 15 16 ATOM 16 C LIG 1 8.555 -0.420 4.902 0.00 0.00 +0.230 C ATOM 17 C LIG 1 8.241 1.029 5.228 0.00 0.00 +0.048 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 4.705 -2.794 1.051 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.361 -2.787 -0.422 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.038 -2.980 -0.841 0.00 0.00 +0.004 A ATOM 21 C LIG 1 2.709 -2.943 -2.197 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.701 -2.726 -3.150 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.023 -2.553 -2.747 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.354 -2.587 -1.391 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 2.527 2.189 -0.219 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 2.729 1.768 -1.692 0.00 0.00 -0.015 C ATOM 27 C LIG 1 2.894 3.023 -2.558 0.00 0.00 +0.007 C ATOM 28 C LIG 1 1.585 0.923 -2.248 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.352 0.466 1.091 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 -1.853 -0.086 -0.292 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 O LIG 1 -1.092 -1.236 -0.706 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -0.245 -1.248 -0.213 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -3.328 -0.549 -0.279 0.00 0.00 +0.073 C BRANCH 33 35 ATOM 34 C LIG 1 -3.386 -0.827 -2.835 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -3.966 -0.816 -1.624 0.00 0.00 +0.010 C BRANCH 35 36 ATOM 36 C LIG 1 -5.440 -1.035 -1.621 0.00 0.00 +0.240 C ATOM 37 N LIG 1 -5.815 -2.139 -0.895 0.00 0.00 -0.311 N ATOM 38 H LIG 1 -5.092 -2.768 -0.571 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -6.205 -0.301 -2.233 0.00 0.00 -0.271 OA BRANCH 37 40 ATOM 40 C LIG 1 -7.188 -2.598 -0.870 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 -7.552 -3.442 -2.102 0.00 0.00 -0.000 C ATOM 42 C LIG 1 -9.050 -3.749 -2.101 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -6.752 -4.746 -2.148 0.00 0.00 +0.009 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 44 ATOM 44 C LIG 1 -2.295 1.507 1.749 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 -2.763 2.693 0.869 0.00 0.00 -0.009 C ATOM 46 C LIG 1 -3.915 3.443 1.556 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -4.528 4.511 0.644 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -3.551 5.063 -0.394 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -2.126 5.079 0.135 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -1.633 3.680 0.522 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 29 44 ENDBRANCH 1 29 TORSDOF 20