REMARK Name = BDB043365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.797 -0.856 -1.911 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.510 -0.120 -1.544 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -0.962 -0.408 -0.277 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.451 -1.119 0.235 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.071 0.659 -2.309 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.107 0.250 0.360 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.666 0.779 1.756 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -0.657 1.798 1.595 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -0.644 2.293 2.436 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.786 1.335 2.668 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -2.151 1.774 3.885 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -1.817 0.978 4.340 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.538 2.537 2.070 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -4.923 2.785 2.711 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -5.634 3.924 1.974 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -4.853 3.108 4.206 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.290 -0.738 0.452 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -3.846 -1.237 -0.905 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.477 -0.119 -1.757 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.791 0.404 -1.178 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.792 -0.725 -0.944 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.200 -1.861 -0.112 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.880 -2.362 -0.696 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 1.205 -1.798 -0.908 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 2.280 -1.326 -0.081 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 3.613 -1.200 -0.864 0.00 0.00 +0.245 C ATOM 27 N LIG 1 4.539 -0.247 -0.445 0.00 0.00 -0.299 N ATOM 28 C LIG 1 4.344 0.676 0.676 0.00 0.00 +0.109 C ATOM 29 C LIG 1 5.669 1.197 1.223 0.00 0.00 +0.033 C ATOM 30 C LIG 1 6.522 1.894 0.150 0.00 0.00 +0.052 C ATOM 31 C LIG 1 6.221 1.377 -1.262 0.00 0.00 +0.033 C ATOM 32 C LIG 1 5.753 -0.074 -1.244 0.00 0.00 +0.109 C ATOM 33 O LIG 1 3.837 -1.933 -1.831 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 S LIG 1 6.277 3.716 0.263 0.00 0.00 -0.129 S BRANCH 34 35 ATOM 35 C LIG 1 7.791 4.286 -0.560 0.00 0.00 +0.228 C BRANCH 35 36 ATOM 36 O LIG 1 7.819 3.901 -1.927 0.00 0.00 -0.373 OA ATOM 37 C LIG 1 8.959 4.420 -2.598 0.00 0.00 +0.195 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 2.512 -2.365 1.031 0.00 0.00 +0.076 C BRANCH 38 39 ATOM 39 C LIG 1 1.376 -2.440 2.029 0.00 0.00 -0.044 A ATOM 40 C LIG 1 0.273 -3.271 1.781 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -0.772 -3.354 2.701 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -0.725 -2.610 3.879 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.366 -1.778 4.135 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.410 -1.688 3.211 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.657 -1.591 -3.252 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 -0.310 -2.783 -3.202 0.00 0.00 +0.003 C BRANCH 46 48 ATOM 47 C LIG 1 0.812 -4.199 -5.009 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -0.458 -3.497 -4.550 0.00 0.00 -0.003 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21