REMARK Name = BDB042211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.763 1.212 0.925 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.921 2.067 1.417 0.00 0.00 +0.216 C ATOM 3 N LIG 1 3.206 1.631 1.108 0.00 0.00 -0.299 N ATOM 4 C LIG 1 4.338 2.343 1.696 0.00 0.00 +0.126 C ATOM 5 C LIG 1 4.951 1.551 2.885 0.00 0.00 +0.071 C ATOM 6 C LIG 1 4.054 1.627 4.128 0.00 0.00 +0.026 C ATOM 7 N LIG 1 5.241 0.118 2.586 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 4.101 -0.525 1.880 0.00 0.00 +0.103 C ATOM 9 C LIG 1 3.547 0.275 0.683 0.00 0.00 +0.123 C ATOM 10 O LIG 1 1.720 3.098 2.061 0.00 0.00 -0.276 OA BRANCH 7 11 ATOM 11 C LIG 1 6.505 -0.070 1.840 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 C LIG 1 7.801 0.150 2.686 0.00 0.00 +0.085 C ATOM 13 N LIG 1 9.061 0.124 1.881 0.00 0.00 -0.287 NA ATOM 14 C LIG 1 10.166 0.372 2.845 0.00 0.00 +0.103 C ATOM 15 C LIG 1 10.290 -0.667 3.994 0.00 0.00 +0.065 C ATOM 16 C LIG 1 10.864 -0.019 5.256 0.00 0.00 +0.025 C ATOM 17 N LIG 1 9.063 -1.414 4.306 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 9.059 -1.754 5.264 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 7.812 -0.736 3.977 0.00 0.00 +0.101 C BRANCH 13 20 ATOM 20 C LIG 1 9.257 -1.152 1.149 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 10.583 -1.155 0.361 0.00 0.00 +0.234 C ATOM 22 N LIG 1 10.617 -0.411 -0.813 0.00 0.00 -0.268 N ATOM 23 C LIG 1 11.704 -0.221 -1.637 0.00 0.00 +0.057 A ATOM 24 C LIG 1 11.393 0.528 -2.699 0.00 0.00 +0.048 A ATOM 25 N LIG 1 12.316 0.834 -3.658 0.00 0.00 -0.324 N ATOM 26 H LIG 1 12.067 1.393 -4.465 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 13.624 0.406 -3.597 0.00 0.00 +0.253 A ATOM 28 C LIG 1 14.007 -0.411 -2.387 0.00 0.00 +0.023 A ATOM 29 O LIG 1 14.431 0.682 -4.480 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 9.960 0.969 -2.705 0.00 0.00 +0.023 C ATOM 31 C LIG 1 9.196 0.402 -3.906 0.00 0.00 +0.019 C ATOM 32 C LIG 1 9.830 2.495 -2.658 0.00 0.00 +0.019 C ATOM 33 C LIG 1 13.053 -0.697 -1.473 0.00 0.00 +0.034 A ATOM 34 C LIG 1 9.467 0.329 -1.378 0.00 0.00 +0.126 C ATOM 35 O LIG 1 11.544 -1.790 0.803 0.00 0.00 -0.274 OA BRANCH 28 36 ATOM 36 C LIG 1 15.459 -0.812 -2.333 0.00 0.00 +0.075 C BRANCH 36 37 ATOM 37 C LIG 1 15.970 -1.294 -0.990 0.00 0.00 -0.043 A ATOM 38 C LIG 1 15.989 -2.663 -0.678 0.00 0.00 +0.007 A ATOM 39 C LIG 1 16.433 -3.096 0.574 0.00 0.00 +0.038 A ATOM 40 C LIG 1 16.855 -2.164 1.513 0.00 0.00 +0.123 A ATOM 41 F LIG 1 17.274 -2.579 2.714 0.00 0.00 -0.205 F ATOM 42 C LIG 1 16.845 -0.804 1.224 0.00 0.00 +0.038 A ATOM 43 C LIG 1 16.401 -0.367 -0.025 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 -0.597 1.801 1.314 0.00 0.00 +0.018 C BRANCH 44 45 ATOM 45 C LIG 1 -1.768 0.936 0.849 0.00 0.00 +0.096 C BRANCH 45 50 ATOM 46 N LIG 1 -5.781 -0.716 -2.171 0.00 0.00 -0.298 NA ATOM 47 C LIG 1 -5.279 0.628 -2.543 0.00 0.00 +0.103 C ATOM 48 C LIG 1 -3.749 0.769 -2.428 0.00 0.00 +0.123 C ATOM 49 N LIG 1 -3.284 0.514 -1.061 0.00 0.00 -0.299 N ATOM 50 C LIG 1 -2.117 1.120 -0.623 0.00 0.00 +0.216 C ATOM 51 O LIG 1 -1.403 1.779 -1.377 0.00 0.00 -0.276 OA ATOM 52 C LIG 1 -4.112 -0.395 -0.264 0.00 0.00 +0.123 C ATOM 53 C LIG 1 -4.924 -1.359 -1.150 0.00 0.00 +0.103 C BRANCH 46 54 ATOM 54 C LIG 1 -7.195 -0.688 -1.746 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 -10.273 1.580 -4.932 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -10.223 0.052 -4.805 0.00 0.00 +0.065 C ATOM 57 N LIG 1 -8.915 -0.472 -5.243 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 -8.392 0.272 -5.701 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 -8.116 -0.998 -4.121 0.00 0.00 +0.101 C ATOM 60 C LIG 1 -8.238 -0.182 -2.796 0.00 0.00 +0.085 C ATOM 61 N LIG 1 -9.653 -0.071 -2.318 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 -10.621 -0.415 -3.383 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 -9.970 -0.784 -1.062 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -11.407 -0.491 -0.581 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -12.257 -1.584 -0.444 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -13.603 -1.538 -0.149 0.00 0.00 +0.056 A ATOM 67 C LIG 1 -14.122 -2.764 -0.031 0.00 0.00 +0.042 A ATOM 68 N LIG 1 -15.444 -2.969 0.229 0.00 0.00 -0.324 N ATOM 69 H LIG 1 -15.831 -3.901 0.305 0.00 0.00 +0.169 HD ATOM 70 C LIG 1 -16.341 -1.931 0.372 0.00 0.00 +0.253 A ATOM 71 C LIG 1 -15.772 -0.542 0.265 0.00 0.00 +0.023 A ATOM 72 O LIG 1 -17.535 -2.142 0.558 0.00 0.00 -0.268 OA ATOM 73 C LIG 1 -13.111 -3.832 -0.224 0.00 0.00 +0.074 C ATOM 74 C LIG 1 -14.457 -0.389 0.000 0.00 0.00 +0.034 A ATOM 75 C LIG 1 -11.861 -3.005 -0.561 0.00 0.00 +0.120 C ATOM 76 O LIG 1 -11.748 0.672 -0.343 0.00 0.00 -0.274 OA BRANCH 71 77 ATOM 77 C LIG 1 -16.728 0.607 0.404 0.00 0.00 +0.075 C BRANCH 77 78 ATOM 78 C LIG 1 -16.989 0.997 1.843 0.00 0.00 -0.043 A ATOM 79 C LIG 1 -18.114 0.501 2.521 0.00 0.00 +0.007 A ATOM 80 C LIG 1 -18.349 0.854 3.852 0.00 0.00 +0.038 A ATOM 81 C LIG 1 -17.458 1.697 4.505 0.00 0.00 +0.123 A ATOM 82 F LIG 1 -17.679 2.032 5.785 0.00 0.00 -0.205 F ATOM 83 C LIG 1 -16.337 2.194 3.854 0.00 0.00 +0.038 A ATOM 84 C LIG 1 -16.100 1.844 2.523 0.00 0.00 +0.007 A ENDBRANCH 77 78 ENDBRANCH 71 77 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 46 54 ENDBRANCH 45 50 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 16