REMARK Name = BDB001913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.272 -1.920 -2.680 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.939 -2.599 -2.767 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -1.226 -3.526 -1.812 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -2.079 -3.991 -2.108 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.736 -2.429 -3.688 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.256 -3.185 -0.395 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -2.622 -3.448 0.255 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -3.782 -2.656 -0.305 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -3.690 -1.278 -0.542 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -4.791 -0.557 -1.012 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -5.999 -1.209 -1.234 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -7.501 -0.236 -1.844 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -6.115 -2.577 -0.994 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.013 -3.297 -0.527 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 1.545 -2.705 -2.604 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 1.532 -3.960 -3.528 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 1.651 -3.642 -5.019 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 3.041 -3.161 -5.312 0.00 0.00 +0.305 C ATOM 19 O LIG 1 4.029 -3.873 -5.402 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 3.126 -1.816 -5.299 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 4.068 -1.638 -5.040 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 1.925 -3.082 -1.151 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 3.316 -2.774 -0.738 0.00 0.00 -0.283 N ATOM 24 C LIG 1 3.432 -2.115 0.478 0.00 0.00 +0.302 C ATOM 25 N LIG 1 4.477 -2.511 1.271 0.00 0.00 -0.299 N ATOM 26 H LIG 1 4.817 -3.445 1.104 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.639 -1.243 0.823 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 4.423 -3.477 -1.404 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 5.715 -2.667 -1.541 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 5.598 -1.500 -2.501 0.00 0.00 +0.212 C ATOM 31 O LIG 1 5.004 -1.533 -3.574 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 6.306 -0.390 -2.138 0.00 0.00 -0.329 N ATOM 33 H LIG 1 6.578 -0.220 -1.176 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 6.219 0.427 -2.734 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 4.576 -2.008 2.628 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 4.973 -3.069 3.657 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 4.180 -4.385 3.617 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 2.672 -4.299 3.573 0.00 0.00 -0.047 A ATOM 39 C LIG 1 1.953 -3.379 4.348 0.00 0.00 +0.006 A ATOM 40 C LIG 1 0.558 -3.342 4.289 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -0.123 -4.243 3.481 0.00 0.00 +0.123 A ATOM 42 F LIG 1 -1.461 -4.213 3.432 0.00 0.00 -0.205 F ATOM 43 C LIG 1 0.566 -5.181 2.727 0.00 0.00 +0.038 A ATOM 44 C LIG 1 1.960 -5.210 2.772 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 45 ATOM 45 C LIG 1 0.330 -0.686 -3.494 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 -0.682 0.421 -3.041 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 -0.136 1.389 -2.022 0.00 0.00 -0.279 N ATOM 48 C LIG 1 -1.128 2.285 -1.576 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -0.686 3.582 -1.633 0.00 0.00 -0.299 N ATOM 50 H LIG 1 0.090 3.751 -2.265 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -2.225 1.941 -1.159 0.00 0.00 -0.253 OA BRANCH 49 52 ATOM 52 C LIG 1 -1.566 4.693 -1.340 0.00 0.00 +0.106 C BRANCH 52 53 ATOM 53 C LIG 1 -1.596 4.981 0.160 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -2.518 6.161 0.487 0.00 0.00 +0.005 C BRANCH 54 55 ATOM 55 C LIG 1 -2.555 6.579 1.973 0.00 0.00 -0.011 C ATOM 56 C LIG 1 -1.185 7.046 2.502 0.00 0.00 +0.003 C ATOM 57 C LIG 1 -0.523 6.026 3.421 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -1.398 5.689 4.629 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -2.899 5.746 4.335 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -3.202 5.504 2.862 0.00 0.00 +0.003 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 BRANCH 47 61 ATOM 61 C LIG 1 0.499 0.707 -0.875 0.00 0.00 +0.132 C BRANCH 61 62 ATOM 62 C LIG 1 0.936 1.538 0.370 0.00 0.00 +0.091 C BRANCH 62 64 ATOM 63 C LIG 1 -0.007 0.662 2.604 0.00 0.00 +0.213 C ATOM 64 N LIG 1 0.862 0.660 1.553 0.00 0.00 -0.311 N ATOM 65 H LIG 1 1.540 -0.111 1.580 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 0.145 -0.160 3.505 0.00 0.00 -0.276 OA BRANCH 63 67 ATOM 67 C LIG 1 -1.097 1.714 2.617 0.00 0.00 +0.096 C BRANCH 67 68 ATOM 68 C LIG 1 -2.109 1.558 3.759 0.00 0.00 +0.012 C BRANCH 68 70 ATOM 69 C LIG 1 -4.226 1.173 2.383 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -3.314 0.633 3.489 0.00 0.00 -0.017 C ATOM 71 C LIG 1 -2.912 -0.809 3.190 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 72 ATOM 72 C LIG 1 2.389 2.057 0.305 0.00 0.00 +0.035 C BRANCH 72 73 ATOM 73 C LIG 1 2.578 3.414 -0.366 0.00 0.00 +0.122 C BRANCH 73 74 ATOM 74 C LIG 1 2.607 3.370 -1.864 0.00 0.00 +0.305 C ATOM 75 O LIG 1 1.989 4.129 -2.592 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 3.437 2.439 -2.370 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 3.351 2.525 -3.344 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 62 72 ENDBRANCH 61 62 ENDBRANCH 47 61 ENDBRANCH 46 47 BRANCH 46 78 ATOM 78 C LIG 1 -1.336 1.101 -4.285 0.00 0.00 +0.024 C BRANCH 78 79 ATOM 79 C LIG 1 -0.427 1.565 -5.434 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 C LIG 1 0.403 2.813 -5.166 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 -0.433 4.094 -5.094 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 0.408 5.255 -4.816 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 1.035 5.415 -5.601 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 1.018 5.051 -4.012 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 1 45 TORSDOF 39