REMARK Name = BDB036309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.091 0.231 0.807 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.989 0.281 -0.077 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.069 -0.648 -0.010 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.006 -1.620 0.981 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -0.983 -2.716 1.283 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.543 -3.145 2.689 0.00 0.00 +0.009 C ATOM 7 C LIG 1 0.959 -2.855 2.785 0.00 0.00 +0.036 C ATOM 8 C LIG 1 1.089 -1.695 1.848 0.00 0.00 -0.044 A ATOM 9 C LIG 1 2.139 -0.795 1.765 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.241 1.245 0.753 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 5.926 0.622 2.034 0.00 0.00 +0.046 C ATOM 12 C LIG 1 5.687 0.417 0.565 0.00 0.00 -0.017 A ATOM 13 C LIG 1 6.725 -0.070 -0.263 0.00 0.00 +0.116 A ATOM 14 N LIG 1 8.016 -0.420 0.053 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 8.623 -0.820 -1.055 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 7.731 -0.727 -2.057 0.00 0.00 -0.247 N ATOM 17 C LIG 1 8.129 -1.097 -3.389 0.00 0.00 +0.175 C ATOM 18 C LIG 1 6.519 -0.262 -1.623 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.306 0.005 -2.252 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.275 0.487 -1.440 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.434 0.703 -0.053 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.804 2.644 0.276 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 3.881 3.671 0.473 0.00 0.00 +0.306 C ATOM 24 O LIG 1 4.422 4.321 -0.406 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.195 3.876 1.765 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.884 4.572 1.733 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 3 27 ATOM 27 C LIG 1 -1.213 -0.563 -0.986 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 -2.507 -0.046 -0.461 0.00 0.00 -0.168 NA ATOM 29 S LIG 1 -2.409 1.470 0.317 0.00 0.00 +0.066 S ATOM 30 O LIG 1 -1.858 2.383 -0.669 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -1.790 1.314 1.613 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 -4.053 2.012 0.609 0.00 0.00 +0.167 A ATOM 33 C LIG 1 -5.133 1.157 0.625 0.00 0.00 +0.242 A ATOM 34 N LIG 1 -6.406 1.584 0.808 0.00 0.00 -0.220 NA ATOM 35 C LIG 1 -6.601 2.911 0.974 0.00 0.00 +0.115 A ATOM 36 C LIG 1 -5.580 3.843 0.956 0.00 0.00 +0.022 A ATOM 37 O LIG 1 -5.028 -0.196 0.524 0.00 0.00 -0.467 OA ATOM 38 C LIG 1 -4.872 -0.696 -0.825 0.00 0.00 +0.131 C ATOM 39 C LIG 1 -6.106 -0.409 -1.708 0.00 0.00 +0.077 C ATOM 40 C LIG 1 -7.338 -1.135 -1.185 0.00 0.00 +0.164 C ATOM 41 O LIG 1 -7.088 -2.540 -1.136 0.00 0.00 -0.379 OA ATOM 42 C LIG 1 -6.046 -2.854 -0.213 0.00 0.00 +0.164 C ATOM 43 C LIG 1 -4.735 -2.228 -0.671 0.00 0.00 +0.077 C ATOM 44 C LIG 1 -4.281 3.384 0.764 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -3.588 -0.135 -1.488 0.00 0.00 +0.158 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 7