REMARK Name = BDB017491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.434 -0.269 -1.792 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.463 0.067 -1.470 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.436 -0.779 -3.074 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.426 -1.151 -3.701 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 7.551 0.691 -0.566 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.290 0.549 0.013 0.00 0.00 -0.284 N ATOM 7 C LIG 1 6.080 0.531 1.472 0.00 0.00 +0.167 C ATOM 8 C LIG 1 4.659 0.971 1.867 0.00 0.00 +0.067 C ATOM 9 C LIG 1 3.579 0.579 0.896 0.00 0.00 -0.040 A ATOM 10 C LIG 1 3.896 0.032 -0.355 0.00 0.00 -0.025 A ATOM 11 C LIG 1 2.858 -0.287 -1.254 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.524 -0.028 -0.935 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.225 0.533 0.310 0.00 0.00 +0.023 A ATOM 14 C LIG 1 2.241 0.827 1.220 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.325 -0.243 -0.753 0.00 0.00 +0.144 C ATOM 16 O LIG 1 7.893 -0.025 -1.512 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 6.380 -0.869 2.066 0.00 0.00 +0.234 C ATOM 18 N LIG 1 7.703 -1.046 2.438 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.294 -0.233 2.555 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.541 -1.762 2.159 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.113 -2.229 3.189 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.614 -2.460 3.104 0.00 0.00 -0.024 A ATOM 23 C LIG 1 10.231 -3.241 4.102 0.00 0.00 -0.042 A ATOM 24 C LIG 1 11.613 -3.469 4.063 0.00 0.00 +0.004 A ATOM 25 C LIG 1 12.382 -2.937 3.030 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.772 -2.205 2.014 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.380 -3.933 5.134 0.00 0.00 +0.035 C ATOM 28 C LIG 1 8.209 -3.094 5.634 0.00 0.00 +0.007 C ATOM 29 C LIG 1 10.395 -1.976 2.044 0.00 0.00 +0.006 A ATOM 30 C LIG 1 7.700 -2.030 4.661 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 8.509 1.799 -0.018 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 10.487 1.571 -1.596 0.00 0.00 +0.230 C ATOM 33 N LIG 1 9.902 1.430 -0.351 0.00 0.00 -0.302 N ATOM 34 H LIG 1 10.279 0.670 0.191 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 9.957 2.149 -2.539 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 11.884 0.903 -1.734 0.00 0.00 +0.137 C ATOM 37 C LIG 1 12.812 1.200 -0.554 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 13.019 2.612 -3.098 0.00 0.00 +0.101 C ATOM 39 N LIG 1 12.495 1.252 -3.045 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 11.734 1.190 -3.734 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 8.083 3.296 -0.271 0.00 0.00 -0.011 C ATOM 42 C LIG 1 7.443 3.551 -1.652 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.023 3.731 0.774 0.00 0.00 +0.013 C ATOM 44 C LIG 1 9.275 4.259 -0.071 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 -0.952 -0.785 -3.756 0.00 0.00 +0.200 C BRANCH 45 46 ATOM 46 N LIG 1 -2.122 -0.640 -2.892 0.00 0.00 -0.306 N ATOM 47 H LIG 1 -2.725 -1.450 -2.783 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -2.574 0.594 -2.489 0.00 0.00 +0.225 C ATOM 49 O LIG 1 -1.887 1.598 -2.661 0.00 0.00 -0.275 OA BRANCH 48 50 ATOM 50 C LIG 1 -3.942 0.642 -1.803 0.00 0.00 +0.087 C ATOM 51 C LIG 1 -4.169 -0.461 -0.786 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -5.410 -1.072 -0.988 0.00 0.00 +0.041 A ATOM 53 C LIG 1 -5.802 -2.143 -0.204 0.00 0.00 +0.027 A ATOM 54 C LIG 1 -4.962 -2.578 0.839 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -3.738 -1.917 1.065 0.00 0.00 +0.004 A ATOM 56 N LIG 1 -6.052 -0.489 -2.091 0.00 0.00 -0.269 N ATOM 57 C LIG 1 -7.323 -0.664 -2.597 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -7.538 -0.535 -3.808 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -3.334 -0.857 0.252 0.00 0.00 +0.007 A ATOM 60 C LIG 1 -5.069 0.333 -2.814 0.00 0.00 +0.134 C ATOM 61 C LIG 1 -4.162 2.008 -1.142 0.00 0.00 +0.027 C BRANCH 54 62 ATOM 62 C LIG 1 -5.373 -3.736 1.729 0.00 0.00 +0.070 C BRANCH 62 63 ATOM 63 C LIG 1 -5.733 -5.001 0.980 0.00 0.00 -0.043 A ATOM 64 C LIG 1 -4.750 -5.704 0.267 0.00 0.00 +0.007 A ATOM 65 C LIG 1 -5.078 -6.867 -0.427 0.00 0.00 +0.038 A ATOM 66 C LIG 1 -6.387 -7.331 -0.402 0.00 0.00 +0.123 A ATOM 67 F LIG 1 -6.701 -8.447 -1.073 0.00 0.00 -0.205 F ATOM 68 C LIG 1 -7.373 -6.653 0.299 0.00 0.00 +0.038 A ATOM 69 C LIG 1 -7.050 -5.486 0.991 0.00 0.00 +0.007 A ENDBRANCH 62 63 ENDBRANCH 54 62 BRANCH 57 70 ATOM 70 C LIG 1 -8.478 -0.881 -1.604 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 N LIG 1 -9.266 0.361 -1.472 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -9.896 0.510 -0.134 0.00 0.00 +0.085 C ATOM 73 C LIG 1 -11.229 -0.265 0.024 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -12.229 -0.026 -1.018 0.00 0.00 -0.311 NA ATOM 75 H LIG 1 -13.021 -0.657 -0.907 0.00 0.00 +0.122 HD ATOM 76 C LIG 1 -11.661 -0.142 -2.371 0.00 0.00 +0.065 C ATOM 77 C LIG 1 -11.665 -1.607 -2.822 0.00 0.00 +0.025 C ATOM 78 C LIG 1 -10.269 0.541 -2.546 0.00 0.00 +0.103 C BRANCH 72 79 ATOM 79 C LIG 1 -9.963 2.013 0.315 0.00 0.00 +0.105 C BRANCH 79 80 ATOM 80 N LIG 1 -10.891 2.894 -0.420 0.00 0.00 -0.294 NA ATOM 81 C LIG 1 -12.120 3.193 0.359 0.00 0.00 +0.079 C ATOM 82 C LIG 1 -13.252 3.613 -0.588 0.00 0.00 +0.026 C ATOM 83 C LIG 1 -11.892 4.269 1.446 0.00 0.00 +0.178 C ATOM 84 O LIG 1 -11.312 5.468 0.917 0.00 0.00 -0.377 OA ATOM 85 C LIG 1 -10.062 5.178 0.283 0.00 0.00 +0.175 C ATOM 86 C LIG 1 -10.243 4.152 -0.847 0.00 0.00 +0.113 C ENDBRANCH 79 80 ENDBRANCH 72 79 ENDBRANCH 70 71 ENDBRANCH 57 70 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 3 45 TORSDOF 17