REMARK Name = BDB057942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.213 -0.903 0.413 0.00 0.00 +0.203 A ATOM 2 N LIG 1 -0.717 0.382 0.228 0.00 0.00 -0.308 N ATOM 3 C LIG 1 0.641 0.354 0.498 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.898 -0.975 0.807 0.00 0.00 +0.091 A ATOM 5 C LIG 1 2.201 -1.382 1.131 0.00 0.00 +0.034 A ATOM 6 C LIG 1 3.240 -0.435 1.135 0.00 0.00 -0.031 A ATOM 7 C LIG 1 2.949 0.903 0.834 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.653 1.324 0.508 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.243 -1.721 0.745 0.00 0.00 -0.214 NA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -1.473 1.559 -0.192 0.00 0.00 +0.091 C ATOM 11 C LIG 1 -1.009 2.118 -1.544 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -1.933 3.229 -2.053 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -2.624 4.031 -0.936 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -1.766 4.054 0.335 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -1.546 2.645 0.898 0.00 0.00 +0.025 C BRANCH 13 16 ATOM 16 C LIG 1 -2.978 5.438 -1.429 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 O LIG 1 -3.798 6.107 -0.481 0.00 0.00 -0.395 OA ATOM 18 H LIG 1 -3.219 6.462 0.215 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 2 10 BRANCH 1 21 ATOM 19 O LIG 1 -2.405 -3.474 0.968 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 -3.012 -2.515 0.508 0.00 0.00 +0.250 C ATOM 21 N LIG 1 -2.540 -1.242 0.248 0.00 0.00 -0.252 N ATOM 22 H LIG 1 -3.206 -0.530 0.004 0.00 0.00 +0.158 HD BRANCH 20 23 ATOM 23 C LIG 1 -4.464 -2.696 0.225 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -5.221 -3.492 1.096 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.593 -3.690 0.873 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -7.189 -3.095 -0.250 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -6.433 -2.317 -1.130 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -5.071 -2.119 -0.897 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 -7.396 -4.556 1.813 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -7.166 -5.883 1.624 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -8.742 -4.387 1.681 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.120 -4.306 3.123 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 20 23 ENDBRANCH 1 21 BRANCH 6 33 ATOM 33 C LIG 1 4.647 -0.859 1.503 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.666 -0.410 0.539 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 5.560 -1.091 -0.762 0.00 0.00 +0.085 C ATOM 36 C LIG 1 6.661 -2.119 -1.019 0.00 0.00 +0.015 C ATOM 37 C LIG 1 8.048 -1.488 -0.931 0.00 0.00 +0.002 C ATOM 38 C LIG 1 8.105 -0.351 0.088 0.00 0.00 +0.015 C ATOM 39 C LIG 1 7.006 -0.488 1.138 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8