REMARK Name = BDB015311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.351 1.381 0.520 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.006 0.231 1.236 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.259 -0.363 1.054 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.173 0.204 0.158 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.822 1.348 -0.572 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.565 1.931 -0.393 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.488 -0.457 -0.045 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.580 0.386 -0.131 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.456 1.369 0.083 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.556 -1.679 -0.105 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.903 -0.123 -0.442 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -6.984 0.962 -0.554 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -8.233 0.264 -0.285 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -9.439 0.530 -0.901 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -10.299 -0.351 -1.032 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -7.981 -1.070 0.258 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -6.492 -1.072 0.606 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -8.816 -1.347 1.518 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -9.082 -2.685 1.716 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.732 -3.373 1.057 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -9.158 -0.468 2.305 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.862 -3.161 2.847 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.617 -4.425 2.460 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.619 -5.569 3.280 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.328 -6.714 2.879 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.076 -6.710 1.704 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.111 -5.571 0.907 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.852 -5.604 4.579 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.569 -4.211 5.129 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.389 -4.437 1.282 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.927 -3.345 4.051 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.724 1.981 -1.374 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -10.477 2.837 -0.303 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -11.797 2.188 0.161 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -9.577 3.063 0.926 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -10.806 4.226 -0.902 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -10.482 1.848 -2.620 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -11.376 1.381 -2.518 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -9.801 1.573 -3.797 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -8.573 1.603 -3.872 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -10.729 1.228 -4.980 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -10.382 -0.172 -5.476 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -10.570 2.200 -6.081 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -11.041 1.850 -6.914 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -11.104 3.514 -5.732 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 1.727 1.988 0.685 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.540 1.699 -0.464 0.00 0.00 -0.487 OA BRANCH 47 56 ATOM 48 C LIG 1 8.896 -0.277 2.164 0.00 0.00 +0.237 C ATOM 49 N LIG 1 8.389 -0.678 0.930 0.00 0.00 -0.284 N ATOM 50 C LIG 1 8.522 0.334 -0.134 0.00 0.00 +0.167 C ATOM 51 C LIG 1 7.412 1.400 -0.006 0.00 0.00 +0.067 C ATOM 52 C LIG 1 6.037 0.779 0.085 0.00 0.00 -0.037 A ATOM 53 C LIG 1 5.902 -0.544 0.541 0.00 0.00 -0.027 A ATOM 54 C LIG 1 4.627 -1.136 0.570 0.00 0.00 +0.009 A ATOM 55 C LIG 1 3.499 -0.402 0.214 0.00 0.00 +0.046 A ATOM 56 C LIG 1 3.630 0.938 -0.145 0.00 0.00 +0.121 A ATOM 57 C LIG 1 4.891 1.519 -0.242 0.00 0.00 +0.049 A ATOM 58 C LIG 1 7.099 -1.369 0.955 0.00 0.00 +0.144 C ATOM 59 O LIG 1 8.233 0.377 2.974 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 8.579 -0.276 -1.554 0.00 0.00 +0.234 C ATOM 61 N LIG 1 8.832 0.638 -2.557 0.00 0.00 -0.307 N ATOM 62 H LIG 1 8.799 1.622 -2.339 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 8.429 -1.473 -1.783 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 8.666 0.299 -3.968 0.00 0.00 +0.103 C ATOM 65 C LIG 1 9.366 1.307 -4.871 0.00 0.00 -0.024 A ATOM 66 C LIG 1 8.965 1.391 -6.219 0.00 0.00 -0.042 A ATOM 67 C LIG 1 9.587 2.298 -7.093 0.00 0.00 +0.004 A ATOM 68 C LIG 1 10.609 3.124 -6.630 0.00 0.00 +0.000 A ATOM 69 C LIG 1 11.038 3.026 -5.310 0.00 0.00 +0.000 A ATOM 70 C LIG 1 7.924 0.433 -6.732 0.00 0.00 +0.035 C ATOM 71 C LIG 1 6.770 0.255 -5.756 0.00 0.00 +0.007 C ATOM 72 C LIG 1 10.430 2.113 -4.440 0.00 0.00 +0.006 A ATOM 73 C LIG 1 7.157 0.243 -4.275 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 10.385 -0.640 2.399 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 10.598 -2.115 2.875 0.00 0.00 -0.011 C ATOM 76 C LIG 1 12.082 -2.341 3.264 0.00 0.00 +0.013 C ATOM 77 C LIG 1 9.716 -2.461 4.092 0.00 0.00 +0.013 C ATOM 78 C LIG 1 10.283 -3.103 1.736 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C LIG 1 12.046 1.046 3.242 0.00 0.00 +0.230 C ATOM 80 N LIG 1 10.884 0.324 3.384 0.00 0.00 -0.302 N ATOM 81 H LIG 1 10.225 0.673 4.081 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 12.804 0.935 2.277 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 12.354 1.974 4.437 0.00 0.00 +0.137 C ATOM 84 C LIG 1 12.802 1.107 5.616 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 11.331 3.746 5.783 0.00 0.00 +0.101 C ATOM 86 N LIG 1 11.130 2.766 4.725 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 10.869 3.268 3.872 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 48 74 ENDBRANCH 47 56 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19