REMARK Name = BDB013792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.417 1.349 1.025 0.00 0.00 +0.037 A ATOM 2 C LIG 1 3.739 0.092 1.542 0.00 0.00 +0.014 A ATOM 3 C LIG 1 2.767 -0.910 1.579 0.00 0.00 +0.012 A ATOM 4 C LIG 1 1.477 -0.660 1.083 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.140 0.624 0.632 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.113 1.630 0.600 0.00 0.00 +0.014 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 5.587 2.027 0.049 0.00 0.00 -0.291 N ATOM 8 C LIG 1 4.471 2.375 0.858 0.00 0.00 +0.247 C ATOM 9 O LIG 1 4.326 3.447 1.434 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 5.229 1.575 -1.310 0.00 0.00 +0.131 C BRANCH 10 13 ATOM 11 C LIG 1 7.779 -0.773 -0.785 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.626 -0.545 -1.534 0.00 0.00 -0.291 N ATOM 13 C LIG 1 6.260 0.750 -2.146 0.00 0.00 +0.098 C ATOM 14 C LIG 1 5.657 0.490 -3.550 0.00 0.00 +0.059 C ATOM 15 C LIG 1 4.553 -0.536 -3.510 0.00 0.00 -0.041 A ATOM 16 C LIG 1 4.506 -1.485 -2.474 0.00 0.00 -0.027 A ATOM 17 C LIG 1 3.457 -2.413 -2.445 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.485 -2.415 -3.442 0.00 0.00 +0.000 A ATOM 19 C LIG 1 2.559 -1.497 -4.484 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.588 -0.561 -4.521 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.554 -1.522 -1.377 0.00 0.00 +0.143 C ATOM 22 O LIG 1 7.783 -1.622 0.119 0.00 0.00 -0.274 OA BRANCH 11 23 ATOM 23 C LIG 1 9.116 -0.078 -1.191 0.00 0.00 +0.164 C BRANCH 23 25 ATOM 24 C LIG 1 10.786 0.944 0.346 0.00 0.00 +0.230 C ATOM 25 N LIG 1 9.946 -0.088 0.010 0.00 0.00 -0.302 N ATOM 26 H LIG 1 9.882 -0.914 0.593 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 10.773 2.026 -0.243 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 11.753 0.620 1.510 0.00 0.00 +0.137 C ATOM 29 C LIG 1 11.088 1.026 2.822 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 14.040 1.087 2.276 0.00 0.00 +0.101 C ATOM 31 N LIG 1 13.040 1.295 1.243 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 12.845 2.297 1.124 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 9.850 -0.812 -2.372 0.00 0.00 -0.011 C ATOM 34 C LIG 1 11.240 -0.191 -2.627 0.00 0.00 +0.013 C ATOM 35 C LIG 1 10.034 -2.316 -2.078 0.00 0.00 +0.013 C ATOM 36 C LIG 1 9.058 -0.687 -3.682 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 11 23 ENDBRANCH 10 13 ENDBRANCH 7 10 BRANCH 7 37 ATOM 37 C LIG 1 6.692 2.992 0.111 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 C LIG 1 7.419 3.142 1.447 0.00 0.00 -0.027 A ATOM 39 C LIG 1 8.379 4.183 1.633 0.00 0.00 -0.043 A ATOM 40 C LIG 1 8.782 5.066 0.476 0.00 0.00 +0.044 C ATOM 41 C LIG 1 9.012 4.341 2.893 0.00 0.00 -0.047 A ATOM 42 C LIG 1 10.035 5.408 3.144 0.00 0.00 +0.044 C ATOM 43 C LIG 1 8.682 3.478 3.946 0.00 0.00 +0.003 A ATOM 44 C LIG 1 7.786 2.431 3.756 0.00 0.00 +0.001 A ATOM 45 C LIG 1 7.179 2.253 2.516 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 7 37 ENDBRANCH 1 8 BRANCH 4 46 ATOM 46 C LIG 1 0.514 -1.803 1.032 0.00 0.00 +0.167 C ATOM 47 O LIG 1 0.599 -2.688 1.879 0.00 0.00 -0.292 OA BRANCH 46 48 ATOM 48 C LIG 1 -0.421 -1.904 -0.160 0.00 0.00 +0.114 C BRANCH 48 49 ATOM 49 C LIG 1 -1.862 -2.156 0.191 0.00 0.00 -0.040 A ATOM 50 C LIG 1 -2.690 -1.107 0.608 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -4.055 -1.331 0.834 0.00 0.00 -0.027 A ATOM 52 C LIG 1 -4.993 -0.224 1.255 0.00 0.00 +0.144 C ATOM 53 N LIG 1 -6.192 -0.292 0.426 0.00 0.00 -0.284 N ATOM 54 C LIG 1 -6.914 -1.593 0.411 0.00 0.00 +0.167 C ATOM 55 C LIG 1 -6.070 -2.799 0.905 0.00 0.00 +0.067 C ATOM 56 C LIG 1 -6.698 0.892 -0.085 0.00 0.00 +0.237 C ATOM 57 O LIG 1 -6.236 1.990 0.245 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -4.596 -2.618 0.669 0.00 0.00 -0.040 A ATOM 59 C LIG 1 -3.761 -3.676 0.328 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -2.408 -3.445 0.080 0.00 0.00 +0.004 A BRANCH 54 61 ATOM 61 C LIG 1 -8.173 -1.483 1.305 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -9.122 -2.471 1.124 0.00 0.00 -0.307 N ATOM 63 H LIG 1 -9.032 -3.146 0.372 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 -8.315 -0.582 2.130 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 -10.421 -2.363 1.789 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -11.487 -3.134 1.022 0.00 0.00 -0.024 A ATOM 67 C LIG 1 -12.296 -4.104 1.651 0.00 0.00 -0.042 A ATOM 68 C LIG 1 -13.310 -4.746 0.925 0.00 0.00 +0.004 A ATOM 69 C LIG 1 -13.499 -4.469 -0.426 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -12.686 -3.536 -1.063 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -12.152 -4.394 3.115 0.00 0.00 +0.035 C ATOM 72 C LIG 1 -10.731 -4.146 3.599 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -11.698 -2.866 -0.343 0.00 0.00 +0.006 A ATOM 74 C LIG 1 -10.299 -2.712 3.283 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 54 61 BRANCH 56 75 ATOM 75 C LIG 1 -7.861 0.840 -1.105 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 N LIG 1 -8.854 1.806 -0.630 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -8.472 2.609 -0.137 0.00 0.00 +0.150 HD ATOM 78 C LIG 1 -10.141 1.408 -0.329 0.00 0.00 +0.230 C ATOM 79 O LIG 1 -10.610 0.338 -0.718 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 C LIG 1 -10.933 2.417 0.532 0.00 0.00 +0.137 C ATOM 81 C LIG 1 -10.566 2.200 1.998 0.00 0.00 +0.034 C BRANCH 80 82 ATOM 82 N LIG 1 -12.386 2.213 0.367 0.00 0.00 -0.309 NA ATOM 83 H LIG 1 -12.543 1.201 0.390 0.00 0.00 +0.122 HD ATOM 84 C LIG 1 -12.869 2.700 -0.918 0.00 0.00 +0.101 C ENDBRANCH 80 82 ENDBRANCH 78 80 ENDBRANCH 75 76 BRANCH 75 85 ATOM 85 C LIG 1 -7.380 1.113 -2.563 0.00 0.00 -0.011 C ATOM 86 C LIG 1 -6.823 2.534 -2.755 0.00 0.00 +0.013 C ATOM 87 C LIG 1 -6.285 0.099 -2.967 0.00 0.00 +0.013 C ATOM 88 C LIG 1 -8.561 0.925 -3.535 0.00 0.00 +0.013 C ENDBRANCH 75 85 ENDBRANCH 56 75 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 4 46 TORSDOF 20