REMARK Name = BDB058067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.789 2.725 0.814 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.161 2.076 -0.226 0.00 0.00 +0.237 C ATOM 3 N LIG 1 1.473 2.516 -0.239 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.425 2.041 -1.250 0.00 0.00 +0.162 C ATOM 5 C LIG 1 3.475 3.152 -1.323 0.00 0.00 +0.033 C ATOM 6 C LIG 1 3.465 3.746 0.081 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.997 3.679 0.465 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.208 1.173 -0.982 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 3.042 0.702 -0.799 0.00 0.00 +0.234 C ATOM 10 N LIG 1 2.294 -0.405 -1.126 0.00 0.00 -0.302 N ATOM 11 H LIG 1 1.353 -0.274 -1.503 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 4.079 0.618 -0.144 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 2.686 -1.744 -0.688 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 2.057 -2.772 -1.646 0.00 0.00 +0.231 C ATOM 15 O LIG 1 1.187 -2.491 -2.468 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 2.505 -4.056 -1.541 0.00 0.00 -0.328 N ATOM 17 H LIG 1 3.148 -4.366 -0.822 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 2.023 -4.777 -2.076 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 2.234 -1.976 0.766 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 2.965 -3.090 1.477 0.00 0.00 -0.045 A ATOM 21 C LIG 1 2.301 -4.272 1.831 0.00 0.00 +0.004 A ATOM 22 C LIG 1 2.989 -5.303 2.471 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.343 -5.160 2.769 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.010 -3.984 2.430 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.324 -2.952 1.789 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -3.047 3.734 0.807 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.151 2.804 0.314 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -2.541 1.944 -0.078 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -2.685 4.615 1.583 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.504 3.523 0.308 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -4.592 3.560 -1.218 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -5.358 5.829 0.560 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.468 4.435 0.967 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -6.413 4.109 0.768 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 -0.671 2.023 2.180 0.00 0.00 +0.050 C BRANCH 35 36 ATOM 36 C LIG 1 -1.653 0.882 2.464 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 -1.505 -0.267 1.594 0.00 0.00 -0.311 N ATOM 38 H LIG 1 -0.704 -0.869 1.732 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -2.338 -0.486 0.516 0.00 0.00 +0.244 C ATOM 40 O LIG 1 -3.231 0.285 0.177 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.068 -1.700 -0.291 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -1.669 -2.905 0.303 0.00 0.00 +0.015 A ATOM 43 C LIG 1 -1.377 -4.010 -0.500 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -1.502 -3.900 -1.889 0.00 0.00 +0.122 A ATOM 45 C LIG 1 -1.937 -2.715 -2.487 0.00 0.00 +0.030 A ATOM 46 C LIG 1 -2.224 -1.615 -1.681 0.00 0.00 +0.015 A BRANCH 44 47 ATOM 47 S LIG 1 -0.993 -5.247 -2.914 0.00 0.00 +0.147 S ATOM 48 F LIG 1 -0.738 -4.666 -4.372 0.00 0.00 -0.056 F ATOM 49 O LIG 1 0.302 -5.705 -2.443 0.00 0.00 -0.138 OA ATOM 50 O LIG 1 -2.124 -6.144 -3.037 0.00 0.00 -0.138 OA ENDBRANCH 44 47 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 14