REMARK Name = BDB001914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.561 1.859 -0.903 0.00 0.00 -0.299 N ATOM 2 H LIG 1 1.895 2.064 -1.827 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 2.092 0.723 -0.336 0.00 0.00 +0.303 C ATOM 4 N LIG 1 2.325 -0.275 -1.307 0.00 0.00 -0.279 N ATOM 5 O LIG 1 2.183 0.540 0.875 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 1.201 3.005 -0.077 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 0.471 4.107 -0.858 0.00 0.00 +0.054 C BRANCH 7 12 ATOM 8 C LIG 1 -5.276 4.066 0.144 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.814 4.097 -0.181 0.00 0.00 -0.050 A ATOM 10 C LIG 1 -3.046 5.228 0.099 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.669 5.232 -0.143 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -1.024 4.095 -0.648 0.00 0.00 -0.046 A ATOM 13 C LIG 1 -1.799 2.972 -0.950 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.179 2.966 -0.705 0.00 0.00 +0.003 A ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 15 ATOM 15 C LIG 1 3.752 -0.410 -1.770 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 4.488 0.936 -2.091 0.00 0.00 +0.131 C BRANCH 16 17 ATOM 17 N LIG 1 5.344 1.462 -1.005 0.00 0.00 -0.283 N ATOM 18 C LIG 1 5.104 2.761 -0.576 0.00 0.00 +0.302 C ATOM 19 N LIG 1 5.964 3.238 0.379 0.00 0.00 -0.299 N ATOM 20 H LIG 1 6.680 2.642 0.736 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 4.176 3.441 -0.999 0.00 0.00 -0.253 OA BRANCH 19 22 ATOM 22 C LIG 1 5.627 4.388 1.197 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 5.309 3.975 2.636 0.00 0.00 +0.023 C BRANCH 23 24 ATOM 24 C LIG 1 4.075 3.075 2.741 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 3.795 2.506 4.114 0.00 0.00 -0.047 A ATOM 26 C LIG 1 4.079 3.192 5.302 0.00 0.00 +0.005 A ATOM 27 C LIG 1 3.768 2.629 6.550 0.00 0.00 +0.015 A ATOM 28 C LIG 1 3.156 1.381 6.612 0.00 0.00 +0.018 A ATOM 29 BR LIG 1 2.719 0.626 8.282 0.00 0.00 -0.050 Br ATOM 30 C LIG 1 2.865 0.678 5.445 0.00 0.00 +0.015 A ATOM 31 C LIG 1 3.170 1.252 4.203 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 BRANCH 17 32 ATOM 32 C LIG 1 6.548 0.687 -0.664 0.00 0.00 +0.118 C BRANCH 32 33 ATOM 33 C LIG 1 6.493 0.018 0.711 0.00 0.00 +0.114 C BRANCH 33 34 ATOM 34 C LIG 1 7.716 -0.830 0.984 0.00 0.00 +0.212 C ATOM 35 O LIG 1 7.674 -1.903 1.579 0.00 0.00 -0.276 OA ATOM 36 N LIG 1 8.927 -0.322 0.614 0.00 0.00 -0.329 N ATOM 37 H LIG 1 9.091 0.671 0.629 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 9.715 -0.870 0.946 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 17 32 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 39 ATOM 39 C LIG 1 3.880 -1.340 -3.016 0.00 0.00 +0.035 C BRANCH 39 40 ATOM 40 C LIG 1 5.305 -1.860 -3.231 0.00 0.00 +0.122 C BRANCH 40 41 ATOM 41 C LIG 1 5.316 -2.934 -4.282 0.00 0.00 +0.305 C ATOM 42 O LIG 1 5.045 -2.798 -5.463 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.666 -4.131 -3.779 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 5.705 -4.744 -4.544 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 15 39 ENDBRANCH 4 15 BRANCH 4 45 ATOM 45 C LIG 1 1.689 -1.562 -0.909 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 0.363 -1.967 -1.656 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 -0.921 -1.834 -0.896 0.00 0.00 -0.279 N ATOM 48 C LIG 1 -2.095 -2.504 -1.264 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.902 -3.590 -2.087 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -1.150 -4.177 -1.765 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -3.213 -2.164 -0.889 0.00 0.00 -0.253 OA BRANCH 47 52 ATOM 52 C LIG 1 -1.098 -0.717 0.053 0.00 0.00 +0.132 C BRANCH 52 53 ATOM 53 C LIG 1 -0.889 -1.137 1.532 0.00 0.00 +0.091 C BRANCH 53 54 ATOM 54 N LIG 1 -0.473 0.009 2.344 0.00 0.00 -0.311 N ATOM 55 H LIG 1 0.525 0.230 2.288 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 -1.312 1.049 2.685 0.00 0.00 +0.213 C ATOM 57 O LIG 1 -2.506 1.066 2.422 0.00 0.00 -0.276 OA BRANCH 56 58 ATOM 58 C LIG 1 -0.610 2.135 3.482 0.00 0.00 +0.096 C BRANCH 58 59 ATOM 59 C LIG 1 -1.490 3.370 3.690 0.00 0.00 +0.012 C BRANCH 59 60 ATOM 60 C LIG 1 -0.803 4.563 4.381 0.00 0.00 -0.017 C ATOM 61 C LIG 1 -0.250 4.205 5.757 0.00 0.00 +0.007 C ATOM 62 C LIG 1 0.292 5.190 3.517 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 63 ATOM 63 C LIG 1 -2.099 -1.902 2.103 0.00 0.00 +0.035 C BRANCH 63 64 ATOM 64 C LIG 1 -1.993 -2.251 3.590 0.00 0.00 +0.122 C BRANCH 64 65 ATOM 65 C LIG 1 -0.968 -3.321 3.859 0.00 0.00 +0.305 C ATOM 66 O LIG 1 0.177 -3.382 3.444 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -1.435 -4.275 4.688 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -0.675 -4.875 4.814 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 53 63 ENDBRANCH 52 53 ENDBRANCH 47 52 BRANCH 49 69 ATOM 69 C LIG 1 -3.044 -4.314 -2.617 0.00 0.00 +0.106 C BRANCH 69 70 ATOM 70 C LIG 1 -3.745 -3.525 -3.729 0.00 0.00 +0.019 C BRANCH 70 71 ATOM 71 C LIG 1 -4.831 -4.339 -4.442 0.00 0.00 +0.005 C BRANCH 71 72 ATOM 72 C LIG 1 -6.284 -4.133 -3.965 0.00 0.00 -0.011 C ATOM 73 C LIG 1 -6.823 -2.734 -4.325 0.00 0.00 +0.003 C ATOM 74 C LIG 1 -8.301 -2.592 -3.948 0.00 0.00 +0.000 C ATOM 75 C LIG 1 -8.535 -2.912 -2.473 0.00 0.00 +0.000 C ATOM 76 C LIG 1 -7.969 -4.277 -2.085 0.00 0.00 +0.000 C ATOM 77 C LIG 1 -6.497 -4.419 -2.471 0.00 0.00 +0.003 C ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 49 69 ENDBRANCH 46 47 BRANCH 46 78 ATOM 78 C LIG 1 0.238 -1.458 -3.114 0.00 0.00 +0.024 C BRANCH 78 79 ATOM 79 C LIG 1 -0.414 -0.083 -3.283 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 C LIG 1 -0.312 0.399 -4.731 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 -1.072 1.713 -4.923 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 -0.938 2.184 -6.297 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 -1.472 3.049 -6.404 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 0.037 2.425 -6.475 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 46 78 ENDBRANCH 45 46 ENDBRANCH 4 45 TORSDOF 39