REMARK Name = BDB030718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.653 -1.309 0.471 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.277 -0.010 0.047 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.930 0.359 -0.003 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.935 -0.560 0.368 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.302 -1.845 0.792 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.651 -2.212 0.844 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.326 -4.088 2.103 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.585 -2.923 1.261 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.955 -3.063 -0.074 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.413 -2.906 -0.096 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -5.033 -1.624 0.532 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.567 -1.480 1.905 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.104 -1.674 1.897 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.431 -0.177 0.311 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.819 1.059 -0.093 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.142 1.127 -0.045 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.614 -0.080 0.397 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.544 -0.918 0.630 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.026 -0.374 0.583 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.853 0.673 0.237 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.394 1.558 0.045 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.425 -1.450 1.017 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.272 0.654 0.527 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.021 1.667 -0.333 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.510 1.766 0.024 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.249 0.504 -0.112 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.253 0.003 -1.506 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.446 -0.926 -1.781 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.707 -0.254 -1.657 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.682 0.815 -0.702 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.633 0.617 0.402 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.340 0.836 -0.316 0.00 0.00 -0.277 N ATOM 33 H LIG 1 -5.257 0.392 -0.250 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.321 2.150 -0.746 0.00 0.00 +0.286 C ATOM 35 O LIG 1 -3.322 2.845 -0.893 0.00 0.00 -0.266 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.707 2.689 -1.029 0.00 0.00 +0.216 A ATOM 37 N LIG 1 -5.817 3.962 -1.456 0.00 0.00 -0.230 NA ATOM 38 C LIG 1 -7.074 4.388 -1.697 0.00 0.00 +0.137 A ATOM 39 C LIG 1 -8.211 3.605 -1.584 0.00 0.00 +0.061 A ATOM 40 C LIG 1 -7.966 2.339 -1.079 0.00 0.00 +0.137 A ATOM 41 N LIG 1 -6.740 1.839 -0.814 0.00 0.00 -0.230 NA BRANCH 39 42 ATOM 42 N LIG 1 -9.499 4.122 -1.727 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -10.218 3.428 -1.915 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -9.568 4.920 -2.353 0.00 0.00 +0.142 HD ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10