REMARK Name = BDB033901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.318 2.558 -1.619 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.041 2.244 -3.088 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.189 2.287 -4.006 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.810 1.960 -5.451 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.542 2.283 -5.772 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.992 3.465 -5.125 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -1.103 3.231 -3.622 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.870 2.528 -0.631 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.692 1.428 -0.701 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.324 0.593 -1.168 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.006 3.406 0.220 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.745 1.202 0.284 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.207 -0.272 0.246 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -4.078 -0.617 1.261 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -4.101 -0.025 2.083 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.850 -1.057 -0.630 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.627 -1.960 1.394 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -3.987 -2.672 2.557 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.691 -2.877 3.749 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -4.100 -3.567 4.808 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -2.796 -4.048 4.691 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.084 -3.841 3.513 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -5.981 -2.467 3.954 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -6.473 -1.516 3.008 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -2.673 -3.153 2.451 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.143 -1.903 1.576 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -3.937 2.163 0.099 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -4.658 1.999 -1.246 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -5.876 2.917 -1.395 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -5.509 4.398 -1.497 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.697 5.214 -1.728 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -7.369 5.060 -0.977 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -7.159 4.913 -2.586 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 1.402 0.396 -0.990 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.419 1.773 -1.056 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.972 2.253 -0.353 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 0.496 -0.285 -1.468 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 2.645 -0.223 -0.334 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 2.185 -1.738 1.568 0.00 0.00 +0.213 C ATOM 40 N LIG 1 2.271 -1.524 0.212 0.00 0.00 -0.304 N ATOM 41 H LIG 1 1.800 -2.170 -0.414 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.457 -0.879 2.401 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 1.829 -3.418 3.405 0.00 0.00 +0.013 C ATOM 44 C LIG 1 1.723 -3.137 1.918 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.750 -0.332 -1.391 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 5.032 -0.839 -0.805 0.00 0.00 +0.081 A ATOM 47 S LIG 1 6.043 0.199 0.113 0.00 0.00 -0.076 S ATOM 48 C LIG 1 7.115 -1.111 0.414 0.00 0.00 +0.015 A ATOM 49 C LIG 1 6.650 -2.242 -0.243 0.00 0.00 +0.049 A ATOM 50 C LIG 1 7.281 -3.589 -0.258 0.00 0.00 +0.066 C ATOM 51 N LIG 1 5.467 -2.071 -0.944 0.00 0.00 -0.249 NA BRANCH 48 52 ATOM 52 C LIG 1 8.348 -0.955 1.272 0.00 0.00 +0.021 C ATOM 53 C LIG 1 9.354 0.018 0.655 0.00 0.00 +0.013 C ATOM 54 C LIG 1 8.002 -0.553 2.707 0.00 0.00 +0.013 C ENDBRANCH 48 52 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 17