REMARK Name = BDB044903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.040 -1.054 0.227 0.00 0.00 +0.179 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.239 -0.137 0.411 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.471 -1.124 0.437 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.928 0.139 0.074 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -0.534 1.244 -0.302 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.378 0.707 0.008 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.173 2.185 0.437 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.396 3.108 0.626 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.952 3.686 -0.688 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.416 4.125 -0.589 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.761 4.637 0.802 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.551 3.568 1.877 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.505 2.514 1.496 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.697 0.512 -1.506 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.898 -0.547 -2.078 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.083 -0.514 -3.038 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.189 0.199 -1.810 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.406 0.623 -3.175 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.351 0.501 -3.373 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.607 -1.289 -1.769 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.574 -1.504 0.571 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.528 -2.016 -0.418 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.728 -3.522 -0.624 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.300 -0.662 -0.404 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.488 0.338 -0.420 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.253 -1.577 -0.773 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.046 -2.784 -0.704 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.566 -0.950 -1.246 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.391 -0.480 -0.037 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.780 0.744 0.622 0.00 0.00 +0.216 C ATOM 31 N LIG 1 3.894 1.975 -0.018 0.00 0.00 -0.304 N ATOM 32 C LIG 1 3.240 3.110 0.620 0.00 0.00 +0.132 C ATOM 33 O LIG 1 3.104 0.594 1.645 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 4.890 2.294 -1.052 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 C LIG 1 6.188 2.930 -0.531 0.00 0.00 +0.074 C BRANCH 35 36 ATOM 36 C LIG 1 7.102 1.943 0.145 0.00 0.00 +0.043 A ATOM 37 N LIG 1 6.854 1.676 1.447 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 7.634 0.757 2.058 0.00 0.00 +0.111 A ATOM 39 C LIG 1 8.668 0.087 1.428 0.00 0.00 +0.020 A ATOM 40 C LIG 1 8.917 0.377 0.093 0.00 0.00 +0.003 A ATOM 41 C LIG 1 8.124 1.315 -0.563 0.00 0.00 +0.023 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 4.346 -1.884 -2.197 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 5.275 -2.904 -1.577 0.00 0.00 -0.047 A ATOM 44 C LIG 1 6.636 -2.612 -1.398 0.00 0.00 +0.003 A ATOM 45 C LIG 1 7.502 -3.557 -0.841 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.017 -4.805 -0.457 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.669 -5.108 -0.630 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.804 -4.164 -1.190 0.00 0.00 +0.003 A ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 0.255 -1.422 1.701 0.00 0.00 +0.154 C BRANCH 49 50 ATOM 50 N LIG 1 -0.861 -2.144 2.280 0.00 0.00 -0.335 N ATOM 51 C LIG 1 -1.263 -3.403 1.933 0.00 0.00 +0.199 A ATOM 52 N LIG 1 -2.361 -3.745 2.570 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -2.641 -2.692 3.402 0.00 0.00 +0.130 A ATOM 54 C LIG 1 -1.718 -1.686 3.242 0.00 0.00 +0.107 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21