REMARK Name = BDB017498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.450 -1.743 -2.439 0.00 0.00 +0.097 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 3.315 -0.740 -1.288 0.00 0.00 -0.285 N ATOM 3 H LIG 1 3.814 -1.221 -2.019 0.00 0.00 +0.155 HD ATOM 4 C LIG 1 1.936 -0.895 -1.270 0.00 0.00 +0.217 C ATOM 5 O LIG 1 1.166 -0.399 -0.459 0.00 0.00 -0.275 OA BRANCH 2 13 ATOM 6 C LIG 1 9.268 1.233 2.538 0.00 0.00 +0.237 C ATOM 7 N LIG 1 8.099 1.190 1.801 0.00 0.00 -0.280 N ATOM 8 C LIG 1 7.854 0.488 0.524 0.00 0.00 +0.193 C ATOM 9 C LIG 1 6.343 0.453 0.446 0.00 0.00 -0.012 A ATOM 10 C LIG 1 5.797 1.165 1.517 0.00 0.00 -0.025 A ATOM 11 C LIG 1 4.427 1.280 1.678 0.00 0.00 +0.007 A ATOM 12 C LIG 1 3.585 0.663 0.748 0.00 0.00 +0.023 A ATOM 13 C LIG 1 4.112 -0.068 -0.333 0.00 0.00 +0.034 A ATOM 14 C LIG 1 5.509 -0.163 -0.480 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.877 1.711 2.393 0.00 0.00 +0.144 C ATOM 16 O LIG 1 9.272 1.734 3.668 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 17 C LIG 1 8.477 1.246 -0.680 0.00 0.00 +0.242 C ATOM 18 N LIG 1 8.466 0.513 -1.855 0.00 0.00 -0.279 N ATOM 19 H LIG 1 8.318 -0.491 -1.780 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 9.011 2.347 -0.542 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.891 0.951 -3.133 0.00 0.00 +0.105 A ATOM 22 C LIG 1 9.014 2.284 -3.539 0.00 0.00 +0.147 A ATOM 23 F LIG 1 8.656 3.305 -2.754 0.00 0.00 -0.203 F ATOM 24 C LIG 1 9.440 2.602 -4.829 0.00 0.00 +0.040 A ATOM 25 C LIG 1 9.729 1.597 -5.750 0.00 0.00 +0.006 A ATOM 26 C LIG 1 9.593 0.267 -5.369 0.00 0.00 +0.040 A ATOM 27 C LIG 1 9.171 -0.044 -4.078 0.00 0.00 +0.147 A ATOM 28 F LIG 1 9.031 -1.338 -3.737 0.00 0.00 -0.203 F ENDBRANCH 18 21 ENDBRANCH 8 17 BRANCH 6 29 ATOM 29 C LIG 1 10.574 0.762 1.852 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 11.502 -0.030 2.808 0.00 0.00 +0.023 C ATOM 31 C LIG 1 10.791 -1.218 3.481 0.00 0.00 +0.034 C ATOM 32 C LIG 1 10.400 -2.308 2.489 0.00 0.00 +0.160 C ATOM 33 O LIG 1 11.142 -2.243 1.274 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 12.520 -1.985 1.512 0.00 0.00 +0.160 C ATOM 35 C LIG 1 12.737 -0.576 2.065 0.00 0.00 +0.034 C ENDBRANCH 29 30 BRANCH 29 37 ATOM 36 C LIG 1 11.937 2.896 1.813 0.00 0.00 +0.230 C ATOM 37 N LIG 1 11.130 1.957 1.199 0.00 0.00 -0.302 N ATOM 38 H LIG 1 10.535 2.330 0.456 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 12.498 2.711 2.893 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 12.050 4.250 1.053 0.00 0.00 +0.137 C ATOM 41 C LIG 1 12.447 4.059 -0.405 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 12.692 6.493 1.742 0.00 0.00 +0.101 C ATOM 43 N LIG 1 13.062 5.088 1.730 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 13.113 4.757 2.698 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 29 37 ENDBRANCH 6 29 ENDBRANCH 2 13 ENDBRANCH 1 4 BRANCH 1 45 ATOM 45 C LIG 1 0.054 -2.329 -2.251 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 -1.069 -1.293 -2.354 0.00 0.00 +0.104 C BRANCH 46 47 ATOM 47 N LIG 1 -2.361 -1.934 -2.498 0.00 0.00 -0.315 N ATOM 48 H LIG 1 -2.722 -2.075 -3.433 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -3.019 -2.492 -1.414 0.00 0.00 +0.225 C ATOM 50 O LIG 1 -2.530 -2.469 -0.286 0.00 0.00 -0.275 OA BRANCH 49 51 ATOM 51 C LIG 1 -4.346 -3.201 -1.737 0.00 0.00 +0.087 C ATOM 52 C LIG 1 -5.161 -3.516 -0.497 0.00 0.00 -0.010 A ATOM 53 C LIG 1 -6.276 -2.677 -0.409 0.00 0.00 +0.041 A ATOM 54 C LIG 1 -7.215 -2.849 0.594 0.00 0.00 +0.027 A ATOM 55 C LIG 1 -7.029 -3.871 1.545 0.00 0.00 -0.041 A ATOM 56 C LIG 1 -5.881 -4.683 1.472 0.00 0.00 +0.004 A ATOM 57 N LIG 1 -6.303 -1.757 -1.488 0.00 0.00 -0.269 N ATOM 58 C LIG 1 -7.519 -1.247 -1.935 0.00 0.00 +0.234 C ATOM 59 O LIG 1 -8.204 -1.794 -2.802 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 -4.944 -4.507 0.452 0.00 0.00 +0.007 A ATOM 61 C LIG 1 -5.343 -2.277 -2.475 0.00 0.00 +0.134 C ATOM 62 C LIG 1 -4.051 -4.458 -2.566 0.00 0.00 +0.027 C BRANCH 55 63 ATOM 63 C LIG 1 -8.057 -4.100 2.634 0.00 0.00 +0.070 C BRANCH 63 64 ATOM 64 C LIG 1 -8.847 -5.384 2.464 0.00 0.00 -0.043 A ATOM 65 C LIG 1 -8.616 -6.478 3.316 0.00 0.00 +0.007 A ATOM 66 C LIG 1 -9.331 -7.664 3.147 0.00 0.00 +0.038 A ATOM 67 C LIG 1 -10.272 -7.763 2.131 0.00 0.00 +0.123 A ATOM 68 F LIG 1 -10.959 -8.902 1.972 0.00 0.00 -0.205 F ATOM 69 C LIG 1 -10.524 -6.693 1.285 0.00 0.00 +0.038 A ATOM 70 C LIG 1 -9.816 -5.503 1.450 0.00 0.00 +0.007 A ENDBRANCH 63 64 ENDBRANCH 55 63 BRANCH 58 71 ATOM 71 C LIG 1 -7.886 0.117 -1.315 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 N LIG 1 -8.998 0.046 -0.354 0.00 0.00 -0.287 NA ATOM 73 C LIG 1 -9.173 1.266 0.463 0.00 0.00 +0.085 C ATOM 74 C LIG 1 -10.342 1.031 1.460 0.00 0.00 +0.101 C ATOM 75 N LIG 1 -11.653 0.700 0.895 0.00 0.00 -0.311 NA ATOM 76 H LIG 1 -12.117 0.033 1.516 0.00 0.00 +0.122 HD ATOM 77 C LIG 1 -11.585 0.182 -0.475 0.00 0.00 +0.065 C ATOM 78 C LIG 1 -12.764 -0.767 -0.711 0.00 0.00 +0.025 C ATOM 79 C LIG 1 -10.255 -0.502 -0.904 0.00 0.00 +0.103 C BRANCH 73 80 ATOM 80 C LIG 1 -9.290 2.615 -0.327 0.00 0.00 +0.105 C BRANCH 80 81 ATOM 81 N LIG 1 -9.433 3.831 0.499 0.00 0.00 -0.294 NA ATOM 82 C LIG 1 -9.786 5.087 -0.225 0.00 0.00 +0.079 C ATOM 83 C LIG 1 -10.347 4.943 -1.651 0.00 0.00 +0.026 C ATOM 84 C LIG 1 -8.630 6.118 -0.221 0.00 0.00 +0.178 C ATOM 85 O LIG 1 -8.226 6.510 1.098 0.00 0.00 -0.377 OA ATOM 86 C LIG 1 -8.300 5.433 2.045 0.00 0.00 +0.175 C ATOM 87 C LIG 1 -8.276 4.034 1.397 0.00 0.00 +0.113 C ENDBRANCH 80 81 ENDBRANCH 73 80 ENDBRANCH 71 72 ENDBRANCH 58 71 ENDBRANCH 49 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19