REMARK Name = BDB043924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.707 0.160 -1.016 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.740 0.401 -0.953 0.00 0.00 -0.306 N ATOM 3 H LIG 1 -1.185 0.838 -1.748 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.415 0.382 0.243 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -0.881 0.172 1.327 0.00 0.00 -0.271 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.867 0.696 0.188 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -3.645 0.545 -0.895 0.00 0.00 +0.011 C BRANCH 7 8 ATOM 8 C LIG 1 -5.131 0.753 -1.019 0.00 0.00 +0.158 C BRANCH 8 9 ATOM 9 O LIG 1 -5.302 1.603 -2.161 0.00 0.00 -0.386 OA ATOM 10 H LIG 1 -6.212 1.468 -2.476 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -5.969 1.308 0.183 0.00 0.00 +0.113 C BRANCH 11 12 ATOM 12 N LIG 1 -5.880 0.491 1.399 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -5.808 0.966 2.291 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -6.329 -0.790 1.550 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.401 -1.306 2.655 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.665 -1.370 0.376 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.096 -2.752 0.314 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.017 -3.699 0.855 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.279 -3.032 -1.188 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.441 -2.938 1.024 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.645 2.797 0.475 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -6.619 3.429 1.449 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -7.930 3.728 1.046 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.841 4.275 1.949 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.455 4.516 3.266 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.152 4.231 3.676 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.233 3.700 2.770 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 1.466 1.500 -0.756 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 1.121 2.073 0.512 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 0.844 1.339 1.104 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.994 1.463 -0.868 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 4.952 0.106 -0.464 0.00 0.00 -0.304 N ATOM 33 H LIG 1 5.352 0.606 -1.253 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.653 0.348 -0.080 0.00 0.00 +0.216 C ATOM 35 O LIG 1 3.103 -0.281 0.816 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 5.716 -1.019 0.080 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 7.188 -0.594 -0.054 0.00 0.00 +0.234 C ATOM 38 N LIG 1 7.734 -0.093 1.112 0.00 0.00 -0.310 N ATOM 39 H LIG 1 7.106 0.109 1.879 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 7.777 -0.593 -1.133 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 9.001 0.605 1.116 0.00 0.00 +0.139 C BRANCH 41 42 ATOM 42 C LIG 1 8.765 2.095 1.070 0.00 0.00 -0.030 A ATOM 43 C LIG 1 8.733 2.853 2.250 0.00 0.00 +0.005 A ATOM 44 C LIG 1 8.436 4.215 2.204 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.153 4.828 0.985 0.00 0.00 +0.000 A ATOM 46 C LIG 1 8.192 4.087 -0.197 0.00 0.00 +0.000 A ATOM 47 C LIG 1 8.493 2.726 -0.152 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 5.395 -2.300 -0.711 0.00 0.00 +0.034 C BRANCH 48 50 ATOM 49 C LIG 1 7.259 -3.778 0.256 0.00 0.00 +0.007 C ATOM 50 C LIG 1 5.768 -3.634 -0.027 0.00 0.00 -0.015 C ATOM 51 C LIG 1 4.954 -3.868 1.249 0.00 0.00 +0.007 C ENDBRANCH 48 50 ENDBRANCH 36 48 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 1.088 -0.489 -2.365 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 0.676 -1.973 -2.507 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -0.821 -2.165 -2.760 0.00 0.00 +0.007 C ATOM 55 C LIG 1 1.463 -2.614 -3.661 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 22