REMARK Name = BDB053317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -1.630 -0.140 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.091 -2.604 0.154 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.217 -2.303 1.034 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.872 -3.663 1.313 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.797 -4.679 0.946 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.057 -4.009 -0.200 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.777 -0.512 0.379 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 -3.853 -0.793 -0.250 0.00 0.00 +0.239 C ATOM 9 N LIG 1 -2.944 -0.945 -1.271 0.00 0.00 -0.288 N ATOM 10 C LIG 1 -1.909 -1.980 -1.202 0.00 0.00 +0.162 C ATOM 11 C LIG 1 -1.268 -1.979 -2.597 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -2.271 -1.244 -3.479 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -2.892 -0.231 -2.534 0.00 0.00 +0.109 C ATOM 14 O LIG 1 -3.905 -1.593 0.693 0.00 0.00 -0.273 OA BRANCH 8 15 ATOM 15 C LIG 1 -4.814 0.407 -0.307 0.00 0.00 +0.185 C BRANCH 15 18 ATOM 16 C LIG 1 -7.943 0.467 1.878 0.00 0.00 +0.109 C ATOM 17 C LIG 1 -7.016 0.887 0.770 0.00 0.00 +0.211 C ATOM 18 N LIG 1 -5.830 0.208 0.734 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -5.644 -0.551 1.387 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -7.301 1.792 -0.012 0.00 0.00 -0.276 OA ENDBRANCH 15 18 BRANCH 15 21 ATOM 21 C LIG 1 -4.049 1.728 -0.139 0.00 0.00 +0.204 C BRANCH 21 22 ATOM 22 O LIG 1 -4.441 2.610 -1.185 0.00 0.00 -0.284 OA BRANCH 22 23 ATOM 23 P LIG 1 -4.932 4.091 -0.840 0.00 0.00 +0.472 P ATOM 24 O LIG 1 -5.414 4.913 -1.983 0.00 0.00 -0.228 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.673 4.728 -0.088 0.00 0.00 -0.303 OA ATOM 26 H LIG 1 -3.795 5.689 0.003 0.00 0.00 +0.222 HD ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 O LIG 1 -5.970 3.925 0.357 0.00 0.00 -0.303 OA ATOM 28 H LIG 1 -6.725 3.354 0.075 0.00 0.00 +0.222 HD ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 3 29 ATOM 29 C LIG 1 2.243 -1.378 0.347 0.00 0.00 +0.234 C ATOM 30 N LIG 1 3.116 -0.768 1.228 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.212 -1.202 2.140 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 2.322 -1.242 -0.873 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 4.322 -0.100 0.733 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C LIG 1 5.463 -1.129 0.845 0.00 0.00 +0.231 C ATOM 35 O LIG 1 5.436 -2.077 1.630 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 6.548 -0.925 0.044 0.00 0.00 -0.328 N ATOM 37 H LIG 1 6.686 -0.064 -0.472 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 7.337 -1.548 0.151 0.00 0.00 +0.145 HD ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 4.625 1.146 1.577 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 5.681 2.044 0.974 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.955 2.133 1.551 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.936 2.941 0.976 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.653 3.669 -0.178 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.388 3.593 -0.756 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.405 2.786 -0.183 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 30 33 ENDBRANCH 3 29 TORSDOF 13