REMARK Name = BDB015300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.324 -1.052 0.079 0.00 0.00 -0.022 A ATOM 2 C LIG 1 -0.419 -0.711 -0.937 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.718 0.051 -0.650 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.975 0.469 0.663 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.072 0.130 1.680 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.065 -0.629 1.390 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.156 1.313 1.007 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.228 1.261 0.138 0.00 0.00 -0.307 N ATOM 9 H LIG 1 3.297 0.466 -0.484 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.154 2.006 2.019 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.440 2.026 0.396 0.00 0.00 +0.093 C ATOM 12 C LIG 1 5.264 2.265 -0.877 0.00 0.00 +0.131 C ATOM 13 N LIG 1 6.528 1.554 -0.711 0.00 0.00 -0.287 N ATOM 14 C LIG 1 7.591 2.079 -1.458 0.00 0.00 +0.237 C ATOM 15 O LIG 1 8.164 3.109 -1.095 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 6.763 1.530 0.736 0.00 0.00 +0.164 C ATOM 17 C LIG 1 5.385 1.284 1.338 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 7.737 0.431 1.171 0.00 0.00 +0.234 C ATOM 19 N LIG 1 8.170 0.551 2.473 0.00 0.00 -0.307 N ATOM 20 H LIG 1 7.941 1.385 3.000 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 8.074 -0.491 0.429 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 9.204 -0.310 3.026 0.00 0.00 +0.103 C ATOM 23 C LIG 1 9.013 -0.406 4.527 0.00 0.00 -0.024 A ATOM 24 C LIG 1 9.874 0.249 5.430 0.00 0.00 -0.042 A ATOM 25 C LIG 1 9.639 0.139 6.809 0.00 0.00 +0.004 A ATOM 26 C LIG 1 8.553 -0.593 7.291 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.694 -1.230 6.402 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.087 1.014 4.957 0.00 0.00 +0.035 C ATOM 29 C LIG 1 11.008 1.405 3.486 0.00 0.00 +0.007 C ATOM 30 C LIG 1 7.921 -1.137 5.030 0.00 0.00 +0.006 A ATOM 31 C LIG 1 10.601 0.205 2.637 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 8.118 1.231 -2.658 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 7.110 0.784 -3.770 0.00 0.00 -0.011 C ATOM 34 C LIG 1 6.138 -0.317 -3.306 0.00 0.00 +0.013 C ATOM 35 C LIG 1 6.333 2.001 -4.310 0.00 0.00 +0.013 C ATOM 36 C LIG 1 7.885 0.205 -4.982 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 8.910 0.103 -2.148 0.00 0.00 -0.302 N ATOM 38 H LIG 1 8.545 -0.407 -1.341 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 10.168 -0.185 -2.630 0.00 0.00 +0.230 C ATOM 40 O LIG 1 10.724 0.533 -3.465 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 10.794 -1.543 -2.199 0.00 0.00 +0.137 C ATOM 42 C LIG 1 10.575 -1.947 -0.748 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 12.232 -1.581 -2.583 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 12.284 -1.184 -3.528 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 13.084 -0.763 -1.724 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 -2.568 -1.849 -0.240 0.00 0.00 +0.195 C BRANCH 46 47 ATOM 47 O LIG 1 -3.752 -1.193 0.219 0.00 0.00 -0.372 OA BRANCH 47 52 ATOM 48 C LIG 1 -8.107 0.391 -1.347 0.00 0.00 +0.237 C ATOM 49 N LIG 1 -7.033 -0.305 -0.798 0.00 0.00 -0.288 N ATOM 50 C LIG 1 -6.166 -1.088 -1.715 0.00 0.00 +0.164 C ATOM 51 C LIG 1 -4.801 -0.403 -1.879 0.00 0.00 +0.063 C ATOM 52 C LIG 1 -4.145 -0.041 -0.536 0.00 0.00 +0.122 C ATOM 53 C LIG 1 -5.130 0.745 0.336 0.00 0.00 +0.050 C ATOM 54 C LIG 1 -6.428 -0.035 0.510 0.00 0.00 +0.111 C ATOM 55 O LIG 1 -8.442 0.209 -2.525 0.00 0.00 -0.274 OA BRANCH 50 56 ATOM 56 C LIG 1 -6.062 -2.580 -1.319 0.00 0.00 +0.234 C ATOM 57 N LIG 1 -7.234 -3.082 -0.792 0.00 0.00 -0.307 N ATOM 58 H LIG 1 -7.921 -2.390 -0.522 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 -5.088 -3.283 -1.580 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 -7.313 -4.387 -0.154 0.00 0.00 +0.103 C ATOM 61 C LIG 1 -7.315 -4.191 1.352 0.00 0.00 -0.024 A ATOM 62 C LIG 1 -8.498 -4.295 2.109 0.00 0.00 -0.042 A ATOM 63 C LIG 1 -8.452 -4.065 3.493 0.00 0.00 +0.004 A ATOM 64 C LIG 1 -7.255 -3.711 4.118 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -6.088 -3.597 3.371 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -9.806 -4.716 1.486 0.00 0.00 +0.035 C ATOM 67 C LIG 1 -9.833 -4.583 -0.034 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -6.116 -3.839 1.998 0.00 0.00 +0.006 A ATOM 69 C LIG 1 -8.553 -5.145 -0.647 0.00 0.00 +0.027 C ENDBRANCH 57 60 ENDBRANCH 50 56 BRANCH 48 70 ATOM 70 C LIG 1 -8.925 1.384 -0.468 0.00 0.00 +0.164 C BRANCH 70 71 ATOM 71 C LIG 1 -10.211 0.751 0.155 0.00 0.00 -0.011 C ATOM 72 C LIG 1 -11.146 0.134 -0.905 0.00 0.00 +0.013 C ATOM 73 C LIG 1 -11.002 1.837 0.919 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -9.847 -0.347 1.173 0.00 0.00 +0.013 C ENDBRANCH 70 71 BRANCH 70 76 ATOM 75 C LIG 1 -8.324 3.527 -1.562 0.00 0.00 +0.230 C ATOM 76 N LIG 1 -9.241 2.519 -1.337 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -9.893 2.380 -2.105 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -7.281 3.630 -0.923 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -8.703 4.456 -2.745 0.00 0.00 +0.137 C ATOM 80 C LIG 1 -8.018 5.812 -2.586 0.00 0.00 +0.034 C BRANCH 79 82 ATOM 81 C LIG 1 -10.639 5.165 -4.068 0.00 0.00 +0.101 C ATOM 82 N LIG 1 -10.181 4.558 -2.827 0.00 0.00 -0.309 NA ATOM 83 H LIG 1 -10.516 5.109 -2.033 0.00 0.00 +0.122 HD ENDBRANCH 79 82 ENDBRANCH 75 79 ENDBRANCH 70 76 ENDBRANCH 48 70 ENDBRANCH 47 52 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19