REMARK Name = BDB050045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.188 -1.674 -0.043 0.00 0.00 +0.112 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.517 -0.909 0.100 0.00 0.00 +0.409 C ATOM 3 N LIG 1 -3.617 -1.960 -0.010 0.00 0.00 -0.256 N ATOM 4 O LIG 1 -4.172 0.256 0.272 0.00 0.00 -0.226 OA BRANCH 2 5 ATOM 5 O LIG 1 -5.840 -1.336 -0.003 0.00 0.00 -0.411 OA BRANCH 5 9 ATOM 6 C LIG 1 -8.896 1.523 0.122 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -8.824 0.501 1.075 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -7.794 -0.439 1.036 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -6.826 -0.342 0.041 0.00 0.00 +0.133 A ATOM 10 C LIG 1 -6.894 0.654 -0.931 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -7.928 1.594 -0.883 0.00 0.00 +0.049 A BRANCH 6 13 ATOM 12 C LIG 1 -10.040 3.466 -0.628 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -9.955 2.375 0.279 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 5 9 ENDBRANCH 2 5 BRANCH 3 14 ATOM 14 C LIG 1 -4.053 -3.345 -0.206 0.00 0.00 +0.231 C BRANCH 14 15 ATOM 15 C LIG 1 -4.283 -3.732 -1.662 0.00 0.00 +0.322 C ATOM 16 O LIG 1 -4.634 -4.838 -2.046 0.00 0.00 -0.249 OA BRANCH 15 17 ATOM 17 O LIG 1 -4.067 -2.747 -2.555 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -4.276 -3.154 -3.422 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 3 14 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -1.581 -1.712 1.361 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C LIG 1 -0.060 -1.541 1.371 0.00 0.00 +0.002 C BRANCH 20 21 ATOM 21 C LIG 1 0.398 -0.171 0.863 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 1.889 0.093 1.095 0.00 0.00 +0.006 C BRANCH 22 23 ATOM 23 C LIG 1 2.803 -0.860 0.320 0.00 0.00 +0.059 C BRANCH 23 24 ATOM 24 C LIG 1 4.237 -0.492 0.457 0.00 0.00 +0.083 A ATOM 25 C LIG 1 5.134 -0.801 1.458 0.00 0.00 +0.126 A ATOM 26 C LIG 1 5.075 -1.560 2.717 0.00 0.00 +0.088 C ATOM 27 O LIG 1 6.334 -0.234 1.134 0.00 0.00 -0.440 OA ATOM 28 C LIG 1 6.102 0.399 -0.060 0.00 0.00 +0.228 A ATOM 29 N LIG 1 4.864 0.271 -0.501 0.00 0.00 -0.214 NA BRANCH 28 30 ATOM 30 C LIG 1 7.228 1.109 -0.661 0.00 0.00 +0.037 A ATOM 31 C LIG 1 7.053 1.779 -1.880 0.00 0.00 +0.013 A ATOM 32 C LIG 1 8.111 2.468 -2.481 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.373 2.491 -1.879 0.00 0.00 -0.050 A ATOM 34 C LIG 1 10.501 3.257 -2.504 0.00 0.00 +0.044 C ATOM 35 C LIG 1 9.552 1.837 -0.655 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.492 1.149 -0.056 0.00 0.00 +0.013 A ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14