REMARK Name = BDB008113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 -0.770 -0.563 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.204 0.463 0.029 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.558 0.563 0.976 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.705 -1.139 -1.525 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.482 -1.642 0.065 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.279 -3.013 -0.384 0.00 0.00 -0.298 N ATOM 7 H LIG 1 -1.692 -3.185 -1.200 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.719 -4.102 0.326 0.00 0.00 +0.263 C ATOM 9 O LIG 1 -3.381 -4.015 1.355 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.311 -5.427 -0.247 0.00 0.00 +0.125 A ATOM 11 N LIG 1 -1.654 -5.394 -1.441 0.00 0.00 -0.250 NA ATOM 12 C LIG 1 -1.274 -6.586 -1.949 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -1.512 -7.802 -1.325 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.182 -7.803 -0.104 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.594 -6.595 0.449 0.00 0.00 +0.033 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -3.883 -1.139 -0.318 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -4.946 2.540 1.704 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -4.766 2.516 0.318 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -4.438 1.329 -0.342 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.283 0.140 0.380 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -4.483 0.161 1.767 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.805 1.354 2.425 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -5.249 3.772 2.213 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -4.150 4.125 4.351 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -5.464 3.906 3.619 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 -0.038 1.289 -0.290 0.00 0.00 +0.164 C BRANCH 26 27 ATOM 27 C LIG 1 1.057 0.842 0.695 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.330 0.644 0.249 0.00 0.00 -0.310 N ATOM 29 H LIG 1 2.959 0.288 0.961 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 0.808 0.663 1.891 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.756 0.547 -1.129 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 4.231 0.266 -1.219 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.165 1.248 -0.858 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.535 0.978 -0.917 0.00 0.00 +0.005 A ATOM 35 C LIG 1 6.998 -0.273 -1.343 0.00 0.00 -0.034 A ATOM 36 C LIG 1 6.063 -1.257 -1.696 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.693 -0.991 -1.634 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 8.474 -0.559 -1.397 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 9.022 -0.771 -0.063 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 9.971 -1.124 -0.148 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 8.480 -1.505 0.397 0.00 0.00 +0.119 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 -0.355 2.775 -0.080 0.00 0.00 +0.074 C BRANCH 42 43 ATOM 43 C LIG 1 0.657 3.674 -0.732 0.00 0.00 -0.008 A ATOM 44 S LIG 1 1.911 4.388 0.192 0.00 0.00 -0.102 S ATOM 45 C LIG 1 2.580 5.149 -1.184 0.00 0.00 +0.045 A ATOM 46 C LIG 1 1.854 4.886 -2.324 0.00 0.00 +0.008 A ATOM 47 C LIG 1 0.734 4.046 -2.061 0.00 0.00 +0.011 A ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 2 26 TORSDOF 15