REMARK Name = BDB013620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.846 0.356 3.372 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.967 0.957 2.000 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -1.587 2.298 1.767 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -1.087 3.243 2.630 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 -0.778 4.327 1.931 0.00 0.00 -0.064 NA ATOM 6 N LIG 1 -1.056 4.060 0.639 0.00 0.00 -0.240 N ATOM 7 C LIG 1 -0.583 4.949 -0.408 0.00 0.00 +0.173 C ATOM 8 C LIG 1 0.908 4.837 -0.603 0.00 0.00 -0.008 C ATOM 9 C LIG 1 1.578 4.117 -1.521 0.00 0.00 -0.029 C ATOM 10 C LIG 1 0.987 3.209 -2.559 0.00 0.00 +0.030 C ATOM 11 C LIG 1 1.840 1.985 -2.930 0.00 0.00 +0.050 C ATOM 12 C LIG 1 1.935 0.868 -1.861 0.00 0.00 +0.189 C ATOM 13 O LIG 1 2.795 1.346 -0.812 0.00 0.00 -0.486 OA ATOM 14 C LIG 1 2.493 0.815 0.413 0.00 0.00 +0.147 A ATOM 15 C LIG 1 2.720 -0.514 0.760 0.00 0.00 +0.147 A ATOM 16 C LIG 1 2.399 -0.986 2.040 0.00 0.00 +0.032 A ATOM 17 C LIG 1 1.888 -0.106 2.992 0.00 0.00 +0.002 A ATOM 18 C LIG 1 1.715 1.237 2.667 0.00 0.00 +0.004 A ATOM 19 S LIG 1 3.553 -1.583 -0.363 0.00 0.00 +0.065 S ATOM 20 O LIG 1 4.788 -0.928 -0.745 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 3.598 -2.908 0.217 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.538 -1.602 -1.703 0.00 0.00 -0.166 NA ATOM 23 C LIG 1 1.414 -2.541 -1.867 0.00 0.00 +0.110 C ATOM 24 C LIG 1 0.412 -2.704 -0.760 0.00 0.00 -0.025 A ATOM 25 C LIG 1 0.466 -3.983 -0.205 0.00 0.00 -0.043 A ATOM 26 C LIG 1 -0.403 -4.363 0.804 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -1.389 -3.461 1.213 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -1.509 -2.183 0.621 0.00 0.00 -0.039 A ATOM 29 C LIG 1 -2.711 -1.304 1.011 0.00 0.00 +0.060 C ATOM 30 C LIG 1 1.523 -4.824 -0.847 0.00 0.00 +0.037 C ATOM 31 C LIG 1 -0.573 -1.808 -0.362 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.907 -3.991 -2.082 0.00 0.00 +0.030 C ATOM 33 C LIG 1 2.017 1.695 1.383 0.00 0.00 +0.047 A ATOM 34 C LIG 1 2.535 -0.382 -2.548 0.00 0.00 +0.154 C ATOM 35 C LIG 1 -1.661 2.839 0.491 0.00 0.00 +0.090 A ATOM 36 C LIG 1 -2.199 2.158 -0.596 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -2.586 0.837 -0.371 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -2.438 0.205 0.884 0.00 0.00 -0.034 A ENDROOT BRANCH 29 39 ATOM 39 C LIG 1 -3.958 -1.794 0.249 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -5.196 -1.046 0.648 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -5.919 -0.410 -0.102 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.495 -1.169 1.954 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -6.314 -0.640 2.063 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 29 39 TORSDOF 3