REMARK Name = BDB013799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.343 -1.799 0.345 0.00 0.00 +0.080 C ATOM 2 C LIG 1 1.362 -1.601 -0.765 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.822 -0.411 -0.010 0.00 0.00 +0.019 C ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 -1.927 -1.908 1.068 0.00 0.00 -0.311 N ATOM 5 H LIG 1 -1.565 -1.400 1.867 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -1.058 -2.173 0.039 0.00 0.00 +0.217 C ATOM 7 O LIG 1 -1.373 -2.634 -1.049 0.00 0.00 -0.275 OA BRANCH 4 12 ATOM 8 C LIG 1 -6.383 -0.224 -0.069 0.00 0.00 +0.237 C ATOM 9 N LIG 1 -5.327 -0.661 0.709 0.00 0.00 -0.287 N ATOM 10 C LIG 1 -5.533 -1.603 1.829 0.00 0.00 +0.164 C ATOM 11 C LIG 1 -4.119 -2.075 2.189 0.00 0.00 +0.055 C ATOM 12 C LIG 1 -3.361 -2.003 0.875 0.00 0.00 +0.092 C ATOM 13 C LIG 1 -3.963 -0.765 0.198 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -7.543 -0.564 0.194 0.00 0.00 -0.274 OA BRANCH 10 15 ATOM 15 C LIG 1 -6.208 -1.030 3.102 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -7.310 -0.241 2.887 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -7.587 -0.057 1.927 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -5.850 -1.352 4.237 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -8.005 0.448 3.960 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -9.400 0.917 3.565 0.00 0.00 -0.024 A ATOM 21 C LIG 1 -10.005 1.923 4.346 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -11.284 2.396 4.016 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -11.968 1.871 2.921 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -11.396 0.849 2.169 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.322 2.404 5.603 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -7.800 2.495 5.502 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -10.125 0.365 2.496 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -7.172 1.671 4.382 0.00 0.00 +0.027 C ENDBRANCH 16 19 ENDBRANCH 10 15 BRANCH 8 29 ATOM 29 C LIG 1 -6.114 0.803 -1.206 0.00 0.00 +0.164 C BRANCH 29 31 ATOM 30 C LIG 1 -6.635 -0.541 -3.201 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -7.028 0.422 -2.290 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -8.007 0.415 -2.026 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -5.467 -0.924 -3.278 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -7.727 -1.034 -4.189 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -9.065 -1.321 -3.511 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -7.659 -2.383 -6.217 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -7.244 -2.282 -4.823 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -6.216 -2.275 -4.781 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 39 ATOM 39 C LIG 1 -6.325 2.283 -0.753 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -5.339 2.646 0.376 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -6.037 3.221 -1.947 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -7.757 2.565 -0.255 0.00 0.00 +0.013 C ENDBRANCH 29 39 ENDBRANCH 8 29 ENDBRANCH 4 12 ENDBRANCH 1 6 BRANCH 2 43 ATOM 43 C LIG 1 2.765 -2.100 -0.581 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 N LIG 1 3.753 -1.055 -0.907 0.00 0.00 -0.293 N ATOM 45 C LIG 1 4.203 -0.284 0.161 0.00 0.00 +0.237 C ATOM 46 O LIG 1 3.872 -0.613 1.313 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 4.951 1.081 0.019 0.00 0.00 +0.167 C ATOM 48 N LIG 1 5.588 1.466 1.315 0.00 0.00 -0.284 N ATOM 49 C LIG 1 6.615 0.780 1.971 0.00 0.00 +0.237 C ATOM 50 O LIG 1 7.174 1.287 2.955 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 5.591 2.908 1.508 0.00 0.00 +0.144 C ATOM 52 C LIG 1 6.344 3.554 0.359 0.00 0.00 -0.027 A ATOM 53 C LIG 1 6.478 2.892 -0.884 0.00 0.00 -0.040 A ATOM 54 C LIG 1 7.182 3.512 -1.926 0.00 0.00 +0.004 A ATOM 55 C LIG 1 7.730 4.782 -1.747 0.00 0.00 +0.000 A ATOM 56 C LIG 1 7.584 5.441 -0.528 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.893 4.833 0.519 0.00 0.00 +0.005 A ATOM 58 C LIG 1 5.888 1.503 -1.113 0.00 0.00 +0.067 C BRANCH 49 59 ATOM 59 C LIG 1 7.218 -0.520 1.368 0.00 0.00 +0.164 C BRANCH 59 60 ATOM 60 N LIG 1 8.557 -0.067 0.946 0.00 0.00 -0.302 N ATOM 61 H LIG 1 9.048 0.530 1.606 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 9.109 -0.303 -0.289 0.00 0.00 +0.230 C ATOM 63 O LIG 1 8.529 -0.914 -1.188 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 10.523 0.298 -0.467 0.00 0.00 +0.137 C ATOM 65 C LIG 1 10.387 1.750 -0.916 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 66 N LIG 1 11.286 -0.454 -1.487 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 10.646 -0.634 -2.268 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 11.738 -1.740 -0.968 0.00 0.00 +0.101 C ENDBRANCH 64 66 ENDBRANCH 62 64 ENDBRANCH 59 60 BRANCH 59 69 ATOM 69 C LIG 1 7.343 -1.733 2.355 0.00 0.00 -0.011 C ATOM 70 C LIG 1 8.246 -1.452 3.575 0.00 0.00 +0.013 C ATOM 71 C LIG 1 5.959 -2.154 2.876 0.00 0.00 +0.013 C ATOM 72 C LIG 1 7.939 -2.946 1.603 0.00 0.00 +0.013 C ENDBRANCH 59 69 ENDBRANCH 49 59 ENDBRANCH 45 47 BRANCH 44 73 ATOM 73 C LIG 1 4.112 -0.861 -2.328 0.00 0.00 +0.106 C ATOM 74 C LIG 1 3.172 0.154 -2.995 0.00 0.00 +0.033 C BRANCH 73 75 ATOM 75 C LIG 1 4.314 -2.157 -3.099 0.00 0.00 +0.008 A ATOM 76 C LIG 1 5.372 -3.000 -2.721 0.00 0.00 +0.128 A ATOM 77 F LIG 1 6.151 -2.661 -1.685 0.00 0.00 -0.205 F ATOM 78 C LIG 1 5.635 -4.197 -3.382 0.00 0.00 +0.039 A ATOM 79 C LIG 1 4.833 -4.580 -4.452 0.00 0.00 +0.003 A ATOM 80 C LIG 1 3.773 -3.765 -4.846 0.00 0.00 +0.000 A ATOM 81 C LIG 1 3.513 -2.563 -4.176 0.00 0.00 +0.008 A ENDBRANCH 73 75 ENDBRANCH 44 73 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 19