REMARK Name = BDB042279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.139 2.159 -1.827 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.777 1.786 -2.999 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 2.123 1.177 -2.590 0.00 0.00 +0.101 C BRANCH 3 4 ATOM 4 N LIG 1 2.953 2.168 -1.923 0.00 0.00 -0.345 N ATOM 5 H LIG 1 2.690 3.128 -2.132 0.00 0.00 +0.146 HD BRANCH 4 6 ATOM 6 C LIG 1 4.303 2.010 -1.638 0.00 0.00 +0.036 C ATOM 7 P LIG 1 5.139 3.525 -1.349 0.00 0.00 -0.049 P ATOM 8 H LIG 1 4.033 4.394 -1.508 0.00 0.00 +0.068 HD BRANCH 6 9 ATOM 9 C LIG 1 4.966 0.610 -1.603 0.00 0.00 +0.176 C ATOM 10 O LIG 1 5.989 0.588 -2.603 0.00 0.00 -0.368 OA ATOM 11 C LIG 1 6.646 -0.683 -2.687 0.00 0.00 +0.176 C ATOM 12 C LIG 1 6.624 -1.499 -1.378 0.00 0.00 +0.112 C ATOM 13 N LIG 1 6.662 -0.681 -0.151 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 5.531 0.284 -0.193 0.00 0.00 +0.122 C BRANCH 13 15 ATOM 15 C LIG 1 7.974 0.005 -0.027 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.257 0.648 1.370 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.550 1.417 1.359 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 10.028 1.569 2.745 0.00 0.00 +0.103 C ATOM 19 C LIG 1 10.382 0.184 3.366 0.00 0.00 +0.065 C ATOM 20 C LIG 1 10.444 0.291 4.892 0.00 0.00 +0.025 C ATOM 21 N LIG 1 9.509 -0.929 2.949 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 9.385 -1.597 3.707 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 8.200 -0.438 2.499 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.394 2.702 0.641 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 10.566 3.671 0.807 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.765 3.498 0.137 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.281 2.505 -0.662 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.495 2.839 -1.124 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.226 2.009 -1.927 0.00 0.00 -0.324 N ATOM 30 H LIG 1 15.130 2.290 -2.284 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 13.784 0.762 -2.310 0.00 0.00 +0.253 A ATOM 32 C LIG 1 12.452 0.344 -1.754 0.00 0.00 +0.023 A ATOM 33 O LIG 1 14.436 0.051 -3.065 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 13.948 4.195 -0.672 0.00 0.00 +0.023 C ATOM 35 C LIG 1 14.031 5.175 -1.847 0.00 0.00 +0.019 C ATOM 36 C LIG 1 15.281 4.149 0.081 0.00 0.00 +0.019 C ATOM 37 C LIG 1 11.749 1.215 -1.002 0.00 0.00 +0.034 A ATOM 38 C LIG 1 12.782 4.564 0.276 0.00 0.00 +0.126 C ATOM 39 O LIG 1 10.402 4.662 1.539 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 11.976 -1.042 -2.075 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 12.507 -2.078 -1.106 0.00 0.00 -0.043 A ATOM 42 C LIG 1 13.617 -2.866 -1.444 0.00 0.00 +0.007 A ATOM 43 C LIG 1 14.115 -3.808 -0.540 0.00 0.00 +0.038 A ATOM 44 C LIG 1 13.509 -3.955 0.702 0.00 0.00 +0.123 A ATOM 45 F LIG 1 13.989 -4.858 1.569 0.00 0.00 -0.205 F ATOM 46 C LIG 1 12.417 -3.176 1.062 0.00 0.00 +0.038 A ATOM 47 C LIG 1 11.917 -2.236 0.159 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 9 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C LIG 1 -0.805 0.942 -1.177 0.00 0.00 +0.003 C BRANCH 48 49 ATOM 49 C LIG 1 -1.709 1.364 -0.009 0.00 0.00 +0.041 C BRANCH 49 50 ATOM 50 C LIG 1 -2.432 0.171 0.610 0.00 0.00 +0.232 C BRANCH 50 51 ATOM 51 O LIG 1 -3.437 -0.290 -0.307 0.00 0.00 -0.463 OA BRANCH 51 52 ATOM 52 C LIG 1 -3.632 -1.642 -0.356 0.00 0.00 +0.338 C ATOM 53 O LIG 1 -3.000 -2.464 0.297 0.00 0.00 -0.248 OA BRANCH 52 56 ATOM 54 N LIG 1 -6.679 -2.325 0.224 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 -6.119 -1.522 -0.893 0.00 0.00 +0.127 C ATOM 56 C LIG 1 -4.726 -1.974 -1.381 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -4.707 -3.345 -1.804 0.00 0.00 -0.363 OA ATOM 58 C LIG 1 -5.714 -4.164 -1.204 0.00 0.00 +0.176 C ATOM 59 C LIG 1 -6.138 -3.701 0.195 0.00 0.00 +0.112 C BRANCH 54 60 ATOM 60 C LIG 1 -8.156 -2.265 0.212 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 -11.005 -3.401 5.134 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -10.393 -2.714 3.914 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -8.931 -2.852 3.978 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -8.582 -2.332 4.786 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -8.318 -2.290 2.762 0.00 0.00 +0.101 C ATOM 66 C LIG 1 -8.899 -2.888 1.445 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -10.391 -2.701 1.387 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 -10.978 -3.312 2.607 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 -10.956 -3.298 0.151 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 -12.477 -3.458 0.152 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -13.334 -2.374 0.069 0.00 0.00 -0.268 N ATOM 72 C LIG 1 -13.159 -1.011 0.010 0.00 0.00 +0.057 A ATOM 73 C LIG 1 -14.340 -0.377 -0.031 0.00 0.00 +0.048 A ATOM 74 N LIG 1 -14.436 0.984 -0.076 0.00 0.00 -0.324 N ATOM 75 H LIG 1 -15.338 1.444 -0.085 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 -13.337 1.810 -0.066 0.00 0.00 +0.253 A ATOM 77 C LIG 1 -11.999 1.124 -0.053 0.00 0.00 +0.023 A ATOM 78 O LIG 1 -13.450 3.030 -0.054 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 -15.519 -1.304 0.001 0.00 0.00 +0.023 C ATOM 80 C LIG 1 -16.387 -1.176 -1.254 0.00 0.00 +0.019 C ATOM 81 C LIG 1 -16.366 -1.107 1.264 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -11.953 -0.224 -0.002 0.00 0.00 +0.034 A ATOM 83 C LIG 1 -14.784 -2.665 0.036 0.00 0.00 +0.126 C ATOM 84 O LIG 1 -12.938 -4.610 0.205 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 -10.782 2.004 -0.012 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 -10.459 2.658 -1.340 0.00 0.00 -0.043 A ATOM 87 C LIG 1 -10.640 4.044 -1.501 0.00 0.00 +0.007 A ATOM 88 C LIG 1 -10.346 4.662 -2.717 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -9.869 3.896 -3.775 0.00 0.00 +0.123 A ATOM 90 F LIG 1 -9.587 4.482 -4.947 0.00 0.00 -0.205 F ATOM 91 C LIG 1 -9.687 2.524 -3.639 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -9.977 1.903 -2.421 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 23