REMARK Name = BDB064534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.796 0.067 0.925 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.208 1.070 0.086 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.181 1.355 0.221 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -1.766 2.360 -0.590 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.024 3.066 -1.532 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.322 2.788 -1.684 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.937 0.613 1.159 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -1.360 -0.352 1.981 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.923 1.811 -0.887 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.005 -0.616 1.859 0.00 0.00 +0.024 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.389 0.813 1.297 0.00 0.00 +0.282 C ATOM 12 N LIG 1 -4.345 0.127 0.525 0.00 0.00 -0.162 N ATOM 13 C LIG 1 -4.187 -0.840 -0.463 0.00 0.00 +0.219 A ATOM 14 N LIG 1 -5.362 -1.247 -0.864 0.00 0.00 -0.192 NA ATOM 15 C LIG 1 -6.258 -0.495 -0.136 0.00 0.00 +0.202 A ATOM 16 N LIG 1 -5.674 0.367 0.711 0.00 0.00 -0.139 NA ATOM 17 O LIG 1 -3.766 1.629 2.139 0.00 0.00 -0.265 OA BRANCH 15 18 ATOM 18 C LIG 1 -7.716 -0.629 -0.289 0.00 0.00 +0.110 A ATOM 19 N LIG 1 -8.163 -1.517 -1.217 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 -9.499 -1.645 -1.361 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -10.428 -0.928 -0.626 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -9.960 -0.023 0.318 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.586 0.131 0.492 0.00 0.00 +0.031 A ENDBRANCH 15 18 BRANCH 13 24 ATOM 24 N LIG 1 -3.017 -1.317 -0.944 0.00 0.00 -0.327 N ATOM 25 H LIG 1 -3.147 -1.940 -1.741 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -2.254 -0.673 -1.136 0.00 0.00 +0.145 HD ENDBRANCH 13 24 ENDBRANCH 7 11 BRANCH 1 30 ATOM 27 N LIG 1 4.968 -0.628 0.387 0.00 0.00 -0.178 NA ATOM 28 C LIG 1 4.491 0.060 1.632 0.00 0.00 +0.128 C ATOM 29 C LIG 1 3.098 0.692 1.424 0.00 0.00 +0.122 C ATOM 30 N LIG 1 2.148 -0.325 0.921 0.00 0.00 -0.327 N ATOM 31 C LIG 1 2.588 -1.062 -0.284 0.00 0.00 +0.122 C ATOM 32 C LIG 1 3.986 -1.673 -0.047 0.00 0.00 +0.128 C BRANCH 27 33 ATOM 33 S LIG 1 5.611 0.363 -0.831 0.00 0.00 +0.034 S ATOM 34 O LIG 1 5.521 1.741 -0.395 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 5.040 -0.044 -2.098 0.00 0.00 -0.158 OA BRANCH 33 37 ATOM 36 C LIG 1 8.017 0.200 0.515 0.00 0.00 +0.033 C ATOM 37 C LIG 1 7.351 -0.117 -0.820 0.00 0.00 +0.142 C ATOM 38 C LIG 1 7.532 -1.586 -1.188 0.00 0.00 +0.033 C ENDBRANCH 33 37 ENDBRANCH 27 33 ENDBRANCH 1 30 TORSDOF 6