REMARK Name = BDB013785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.478 -1.656 -1.279 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.070 -0.797 -0.317 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.452 -0.572 -0.289 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.299 -1.187 -1.226 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.738 -2.042 -2.186 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.361 -2.277 -2.212 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.813 -1.022 -0.910 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.476 -0.104 -0.645 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.924 -2.000 -1.310 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.282 -3.109 -1.690 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.011 -2.173 0.646 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -5.778 -1.588 0.943 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.533 -0.152 0.773 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.095 -0.043 -0.686 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.242 -1.310 -0.883 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -4.630 -2.239 0.299 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -7.099 -3.164 -0.090 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -6.378 1.008 1.342 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.180 1.673 0.444 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.618 1.111 -0.290 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.327 1.298 2.536 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.872 2.915 0.785 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.341 2.684 1.089 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.352 3.053 0.181 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -11.700 2.864 0.531 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.045 2.287 1.751 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.048 1.908 2.643 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.038 3.722 -1.135 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.569 3.619 -1.540 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.706 2.107 2.316 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.672 3.934 -0.350 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.287 -1.632 1.344 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -9.451 -1.093 -0.764 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -9.372 -1.872 0.379 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.597 -2.850 0.232 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -8.762 -0.085 -0.936 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -10.414 -1.645 -1.839 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -9.674 -2.698 -2.663 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -11.968 0.184 -2.166 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -10.854 -0.558 -2.739 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -10.058 0.076 -2.853 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.553 -2.316 2.726 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.442 -1.948 3.731 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.621 -3.853 2.635 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.893 -1.818 3.307 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.804 -1.041 -1.143 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.296 0.337 -1.045 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.244 0.747 -0.098 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.566 1.934 0.023 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.891 -0.317 0.837 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.284 0.051 1.155 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.265 -0.357 0.255 0.00 0.00 +0.237 C ATOM 53 O LIG 1 8.014 -1.185 -0.633 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.507 1.067 2.186 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.368 1.305 3.148 0.00 0.00 -0.027 A ATOM 56 C LIG 1 5.188 0.551 3.106 0.00 0.00 -0.040 A ATOM 57 C LIG 1 4.171 0.793 4.040 0.00 0.00 +0.004 A ATOM 58 C LIG 1 4.319 1.799 4.994 0.00 0.00 +0.000 A ATOM 59 C LIG 1 5.482 2.562 5.032 0.00 0.00 +0.000 A ATOM 60 C LIG 1 6.501 2.313 4.116 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.045 -0.549 2.092 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.720 0.188 0.387 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 10.563 -1.017 0.354 0.00 0.00 -0.302 N ATOM 64 H LIG 1 10.448 -1.593 -0.473 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 10.858 -1.695 1.521 0.00 0.00 +0.230 C ATOM 66 O LIG 1 10.605 -1.245 2.636 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 11.507 -3.083 1.296 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.414 -4.107 1.008 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 12.257 -3.524 2.491 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 11.675 -3.315 3.309 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 13.515 -2.799 2.635 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 10.127 1.198 -0.735 0.00 0.00 -0.011 C ATOM 73 C LIG 1 9.261 2.468 -0.649 0.00 0.00 +0.013 C ATOM 74 C LIG 1 9.996 0.615 -2.156 0.00 0.00 +0.013 C ATOM 75 C LIG 1 11.600 1.620 -0.528 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.916 1.275 -2.135 0.00 0.00 +0.104 C ATOM 77 C LIG 1 3.088 2.465 -1.615 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 5.093 1.671 -3.043 0.00 0.00 -0.024 A ATOM 79 C LIG 1 5.517 0.877 -4.138 0.00 0.00 -0.046 A ATOM 80 C LIG 1 4.879 -0.429 -4.525 0.00 0.00 +0.044 C ATOM 81 C LIG 1 6.632 1.284 -4.899 0.00 0.00 +0.004 A ATOM 82 C LIG 1 7.309 2.468 -4.620 0.00 0.00 +0.000 A ATOM 83 C LIG 1 6.887 3.266 -3.570 0.00 0.00 +0.000 A ATOM 84 C LIG 1 5.798 2.869 -2.793 0.00 0.00 +0.006 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19