REMARK Name = BDB023892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.441 6.285 -2.570 0.00 0.00 +0.129 C ATOM 2 N LIG 1 0.143 5.044 -1.897 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.749 4.274 -2.140 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.169 4.668 -1.735 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -1.343 3.446 -1.096 0.00 0.00 -0.281 N ATOM 6 C LIG 1 -0.348 2.966 -0.114 0.00 0.00 +0.148 C ATOM 7 C LIG 1 -0.659 1.573 0.306 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.090 0.658 1.085 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -0.562 -0.507 1.210 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -1.715 -0.346 0.525 0.00 0.00 -0.264 N ATOM 11 C LIG 1 -1.815 0.898 -0.025 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -2.896 1.476 -0.861 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -2.739 3.011 -0.890 0.00 0.00 +0.116 C ATOM 14 O LIG 1 -2.102 5.362 -2.129 0.00 0.00 -0.253 OA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 1.395 0.867 1.704 0.00 0.00 +0.012 A ATOM 16 C LIG 1 2.537 0.113 1.318 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.776 0.381 1.935 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.914 -0.349 1.555 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.812 -1.326 0.569 0.00 0.00 +0.080 A ATOM 20 N LIG 1 3.639 -1.602 -0.043 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 3.860 1.377 2.922 0.00 0.00 +0.008 A ATOM 22 C LIG 1 2.735 2.107 3.301 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.546 -0.896 0.343 0.00 0.00 +0.120 A ATOM 24 C LIG 1 1.508 1.855 2.695 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.933 -2.143 0.091 0.00 0.00 +0.057 A ATOM 26 S LIG 1 7.540 -1.985 0.685 0.00 0.00 -0.071 S ATOM 27 C LIG 1 8.066 -3.231 -0.371 0.00 0.00 +0.076 A ATOM 28 C LIG 1 9.494 -3.649 -0.379 0.00 0.00 +0.073 C ATOM 29 N LIG 1 7.136 -3.756 -1.135 0.00 0.00 -0.252 NA ATOM 30 C LIG 1 5.926 -3.140 -0.872 0.00 0.00 +0.128 A ENDBRANCH 19 25 ENDBRANCH 8 15 BRANCH 10 31 ATOM 31 C LIG 1 -2.637 -1.477 0.463 0.00 0.00 +0.110 C ATOM 32 C LIG 1 -3.978 -1.201 1.164 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -5.183 -1.436 0.258 0.00 0.00 +0.110 C ATOM 34 N LIG 1 -5.114 -2.727 -0.423 0.00 0.00 -0.302 N ATOM 35 C LIG 1 -6.198 -3.567 -0.644 0.00 0.00 +0.212 C ATOM 36 O LIG 1 -6.083 -4.654 -1.211 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 -7.547 -3.104 -0.156 0.00 0.00 +0.109 C ATOM 38 C LIG 1 -3.824 -3.142 -0.971 0.00 0.00 +0.110 C ATOM 39 C LIG 1 -2.790 -2.026 -0.957 0.00 0.00 +0.046 C ENDBRANCH 10 31 TORSDOF 3