REMARK Name = BDB043644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.756 -1.341 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.809 -1.203 -0.945 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.106 -1.379 0.004 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.304 -0.059 -1.539 0.00 0.00 +0.215 C ATOM 5 O LIG 1 -0.767 0.490 -2.495 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.572 0.448 -0.886 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.111 1.665 -1.627 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -4.322 2.194 -1.022 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -4.225 2.872 -0.276 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -5.556 1.619 -1.251 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -5.714 0.649 -1.991 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.734 2.346 -0.575 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 N LIG 1 -7.818 1.388 -0.414 0.00 0.00 -0.269 N ATOM 14 H LIG 1 -8.178 0.935 -1.244 0.00 0.00 +0.153 HD ATOM 15 C LIG 1 -7.904 0.612 0.701 0.00 0.00 +0.401 C ATOM 16 O LIG 1 -7.250 0.777 1.718 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -8.810 -0.365 0.478 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.121 -1.340 1.505 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -10.190 -2.246 0.874 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.721 -0.669 2.746 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.897 -2.195 1.850 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 22 ATOM 22 C LIG 1 -7.136 3.534 -1.461 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -8.152 4.444 -0.811 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -9.520 4.283 -1.070 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.459 5.121 -0.466 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.040 6.125 0.405 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.682 6.291 0.673 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.742 5.454 0.070 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 1.657 -0.938 -0.730 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 1.605 -0.999 0.701 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 2.301 -0.384 1.018 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.021 -1.417 -1.236 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 5.269 -0.621 -1.612 0.00 0.00 -0.304 N ATOM 34 H LIG 1 5.359 -1.531 -2.045 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 4.113 -0.429 -0.879 0.00 0.00 +0.216 C ATOM 36 O LIG 1 3.965 0.433 -0.020 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 6.537 0.059 -1.316 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 7.203 -0.669 -0.114 0.00 0.00 +0.234 C ATOM 39 N LIG 1 8.583 -0.611 -0.095 0.00 0.00 -0.310 N ATOM 40 H LIG 1 9.070 -0.061 -0.788 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.571 -1.278 0.746 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 9.357 -1.141 1.011 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 9.693 -0.075 2.003 0.00 0.00 +0.027 A ATOM 44 C LIG 1 10.924 0.545 2.096 0.00 0.00 +0.124 A ATOM 45 N LIG 1 11.204 1.485 3.011 0.00 0.00 -0.218 NA ATOM 46 C LIG 1 10.214 1.837 3.852 0.00 0.00 +0.128 A ATOM 47 C LIG 1 10.515 2.868 4.893 0.00 0.00 +0.088 C ATOM 48 N LIG 1 8.981 1.309 3.842 0.00 0.00 -0.240 NA ATOM 49 C LIG 1 8.749 0.361 2.915 0.00 0.00 +0.121 A BRANCH 44 50 ATOM 50 N LIG 1 11.986 0.225 1.250 0.00 0.00 -0.343 N ATOM 51 H LIG 1 11.750 0.363 0.275 0.00 0.00 +0.144 HD ATOM 52 H LIG 1 12.759 0.832 1.521 0.00 0.00 +0.144 HD ENDBRANCH 44 50 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 6.443 1.603 -1.157 0.00 0.00 +0.015 C ATOM 54 C LIG 1 7.822 2.272 -1.047 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 6.173 2.074 -3.692 0.00 0.00 +0.004 C ATOM 56 C LIG 1 5.630 2.285 -2.285 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 37 53 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 0.527 -3.292 -1.153 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 0.807 -3.902 0.243 0.00 0.00 -0.009 C ATOM 59 C LIG 1 0.997 -5.431 0.124 0.00 0.00 +0.003 C ATOM 60 C LIG 1 -0.310 -6.180 -0.142 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -1.383 -5.837 0.888 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -1.583 -4.330 1.029 0.00 0.00 +0.000 C ATOM 63 C LIG 1 -0.260 -3.622 1.312 0.00 0.00 +0.003 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 23