REMARK Name = BDB001902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.437 2.234 0.519 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.263 3.356 0.466 0.00 0.00 +0.303 C ATOM 3 N LIG 1 2.091 3.454 -0.616 0.00 0.00 -0.299 N ATOM 4 H LIG 1 1.867 2.975 -1.475 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.298 4.202 1.356 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.031 4.555 -0.748 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 2.399 5.819 -1.337 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 2.088 5.671 -2.809 0.00 0.00 -0.046 A ATOM 9 C LIG 1 0.816 5.260 -3.231 0.00 0.00 +0.005 A ATOM 10 C LIG 1 0.539 5.108 -4.592 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.531 5.367 -5.534 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 1.152 5.172 -7.376 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 2.800 5.774 -5.130 0.00 0.00 +0.015 A ATOM 14 C LIG 1 3.079 5.919 -3.769 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 0.033 1.518 -0.707 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 1.070 0.545 -1.337 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 N LIG 1 0.844 0.452 -2.811 0.00 0.00 -0.279 N ATOM 18 C LIG 1 1.379 1.404 -3.666 0.00 0.00 +0.303 C ATOM 19 N LIG 1 2.582 1.959 -3.321 0.00 0.00 -0.299 N ATOM 20 H LIG 1 2.629 2.811 -3.871 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.806 1.813 -4.675 0.00 0.00 -0.253 OA BRANCH 17 22 ATOM 22 C LIG 1 -0.433 -0.117 -3.269 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 -0.341 -0.990 -4.557 0.00 0.00 +0.092 C BRANCH 23 24 ATOM 24 N LIG 1 0.062 -2.372 -4.260 0.00 0.00 -0.295 N ATOM 25 H LIG 1 -0.429 -3.097 -4.765 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 1.374 -2.709 -4.087 0.00 0.00 +0.297 C ATOM 27 O LIG 1 2.338 -1.963 -4.095 0.00 0.00 -0.253 OA ATOM 28 N LIG 1 1.517 -4.048 -3.898 0.00 0.00 -0.313 N ATOM 29 H LIG 1 0.825 -4.471 -3.298 0.00 0.00 +0.146 HD ATOM 30 H LIG 1 2.470 -4.303 -3.670 0.00 0.00 +0.146 HD ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -1.687 -0.988 -5.312 0.00 0.00 +0.035 C BRANCH 31 32 ATOM 32 C LIG 1 -2.858 -1.575 -4.520 0.00 0.00 +0.122 C BRANCH 32 33 ATOM 33 C LIG 1 -4.160 -1.419 -5.253 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -5.168 -0.895 -4.812 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.149 -1.976 -6.478 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -5.050 -1.810 -6.828 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 17 22 BRANCH 19 37 ATOM 37 C LIG 1 3.788 1.181 -3.609 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 4.250 0.281 -2.469 0.00 0.00 +0.023 C BRANCH 38 39 ATOM 39 C LIG 1 5.555 -0.437 -2.811 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 5.904 -1.462 -1.757 0.00 0.00 -0.047 A ATOM 41 C LIG 1 6.789 -1.154 -0.718 0.00 0.00 +0.003 A ATOM 42 C LIG 1 7.083 -2.104 0.262 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.492 -3.365 0.216 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.606 -3.680 -0.812 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.310 -2.732 -1.792 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 19 37 ENDBRANCH 16 17 BRANCH 16 46 ATOM 46 C LIG 1 1.078 -0.862 -0.697 0.00 0.00 +0.024 C BRANCH 46 47 ATOM 47 C LIG 1 1.638 -0.889 0.723 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 1.987 -2.297 1.219 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 0.872 -3.322 1.020 0.00 0.00 +0.077 C BRANCH 49 50 ATOM 50 N LIG 1 1.179 -4.550 1.741 0.00 0.00 -0.330 NA ATOM 51 H LIG 1 0.504 -5.272 1.502 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 2.092 -4.902 1.453 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 16 46 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 53 ATOM 53 C LIG 1 -0.496 2.109 1.685 0.00 0.00 +0.095 C BRANCH 53 54 ATOM 54 C LIG 1 -1.681 3.097 1.548 0.00 0.00 +0.035 C BRANCH 54 55 ATOM 55 C LIG 1 -3.041 2.429 1.782 0.00 0.00 +0.122 C BRANCH 55 56 ATOM 56 C LIG 1 -3.484 1.571 0.628 0.00 0.00 +0.305 C ATOM 57 O LIG 1 -3.239 1.742 -0.554 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -4.249 0.537 1.029 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -4.525 0.082 0.206 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 BRANCH 53 60 ATOM 60 C LIG 1 0.231 2.220 3.072 0.00 0.00 +0.131 C BRANCH 60 61 ATOM 61 N LIG 1 -0.595 1.915 4.260 0.00 0.00 -0.283 N ATOM 62 C LIG 1 -1.140 0.678 4.554 0.00 0.00 +0.302 C ATOM 63 N LIG 1 -0.638 -0.361 3.818 0.00 0.00 -0.299 N ATOM 64 H LIG 1 0.362 -0.302 3.677 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 -2.014 0.527 5.405 0.00 0.00 -0.253 OA BRANCH 61 66 ATOM 66 C LIG 1 -0.821 2.993 5.237 0.00 0.00 +0.118 C BRANCH 66 67 ATOM 67 C LIG 1 -2.213 3.613 5.168 0.00 0.00 +0.114 C BRANCH 67 68 ATOM 68 C LIG 1 -2.853 3.652 6.533 0.00 0.00 +0.212 C ATOM 69 O LIG 1 -2.989 4.679 7.186 0.00 0.00 -0.276 OA ATOM 70 N LIG 1 -3.289 2.446 6.996 0.00 0.00 -0.329 N ATOM 71 H LIG 1 -3.001 1.576 6.541 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -3.659 2.397 7.934 0.00 0.00 +0.145 HD ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 61 66 BRANCH 63 73 ATOM 73 C LIG 1 -1.150 -1.705 4.007 0.00 0.00 +0.106 C BRANCH 73 74 ATOM 74 C LIG 1 -2.394 -1.935 3.155 0.00 0.00 +0.023 C BRANCH 74 75 ATOM 75 C LIG 1 -2.920 -3.360 3.321 0.00 0.00 +0.036 C BRANCH 75 76 ATOM 76 C LIG 1 -4.074 -3.640 2.389 0.00 0.00 -0.047 A ATOM 77 C LIG 1 -3.883 -4.405 1.231 0.00 0.00 +0.005 A ATOM 78 C LIG 1 -4.950 -4.657 0.366 0.00 0.00 +0.015 A ATOM 79 C LIG 1 -6.212 -4.140 0.657 0.00 0.00 +0.018 A ATOM 80 BR LIG 1 -7.656 -4.484 -0.513 0.00 0.00 -0.050 Br ATOM 81 C LIG 1 -6.416 -3.373 1.800 0.00 0.00 +0.015 A ATOM 82 C LIG 1 -5.348 -3.122 2.663 0.00 0.00 +0.005 A ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 63 73 ENDBRANCH 60 61 ENDBRANCH 53 60 ENDBRANCH 1 53 TORSDOF 36