REMARK Name = BDB001590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 -0.244 -0.065 0.00 0.00 +0.163 C ATOM 2 C LIG 1 2.127 0.339 -1.129 0.00 0.00 +0.034 C ATOM 3 C LIG 1 2.421 -0.622 -2.301 0.00 0.00 +0.009 C ATOM 4 C LIG 1 1.233 -1.411 -2.849 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.052 -0.595 -3.007 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.196 -1.466 -3.579 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.423 -1.164 -2.712 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.044 0.136 -2.022 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.602 0.005 -1.790 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.225 -0.648 -0.605 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.947 -1.465 -0.033 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.027 -1.348 1.974 0.00 0.00 +0.230 C ATOM 13 N LIG 1 1.739 -1.401 0.624 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.518 -2.312 0.244 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.972 -0.318 2.634 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.487 -2.695 2.578 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 3.139 -2.450 3.879 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 2.433 -2.060 4.517 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 3.776 -1.658 3.748 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.703 -5.035 3.217 0.00 0.00 +0.006 C ATOM 21 C LIG 1 1.297 -3.654 2.715 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.856 0.635 -0.808 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.116 0.108 -0.679 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.386 -0.706 -1.217 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.417 1.513 -0.066 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.031 0.504 0.381 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.268 1.101 -0.285 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -7.088 0.342 -1.140 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -8.206 0.916 -1.749 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.522 2.252 -1.514 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.716 3.016 -0.674 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.595 2.447 -0.067 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.290 -0.651 1.353 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -6.540 -0.857 1.960 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.736 -1.891 2.879 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.680 -2.727 3.226 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.425 -2.523 2.665 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.232 -1.492 1.743 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.474 0.806 -0.546 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 3.294 1.779 0.516 0.00 0.00 -0.190 NA ATOM 41 H LIG 1 2.595 2.518 0.461 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 4.528 2.046 1.620 0.00 0.00 +0.058 S ATOM 43 O LIG 1 5.000 0.768 2.102 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 4.091 3.098 2.510 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 5.796 2.736 0.575 0.00 0.00 +0.105 A ATOM 46 C LIG 1 6.922 1.976 0.246 0.00 0.00 +0.029 A ATOM 47 C LIG 1 7.902 2.526 -0.582 0.00 0.00 +0.005 A ATOM 48 C LIG 1 7.761 3.827 -1.086 0.00 0.00 -0.050 A ATOM 49 C LIG 1 8.818 4.424 -1.966 0.00 0.00 +0.044 C ATOM 50 C LIG 1 6.636 4.585 -0.730 0.00 0.00 +0.005 A ATOM 51 C LIG 1 5.654 4.044 0.103 0.00 0.00 +0.029 A ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12