REMARK Name = BDB013776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.482 -0.283 0.700 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.899 -1.108 -0.273 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.593 -0.881 -0.711 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.163 0.151 -0.151 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.398 0.967 0.839 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.713 0.747 1.265 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.555 0.344 -0.637 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.474 0.768 0.310 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.199 0.691 1.283 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.848 0.079 -1.794 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.891 0.619 0.015 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.378 -0.827 0.215 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -5.649 -0.726 0.914 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -6.394 -1.856 1.154 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -5.989 -2.972 0.814 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.089 0.664 0.986 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.777 1.444 0.953 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -6.978 1.033 -0.225 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.640 2.229 -0.098 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.544 2.793 0.736 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.065 0.330 -1.229 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.511 2.735 -1.155 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.585 3.641 -0.573 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.887 4.895 -1.141 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.901 5.690 -0.580 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.633 5.235 0.514 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.365 3.985 1.059 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.110 5.431 -2.317 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.485 4.309 -3.140 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.355 3.191 0.514 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.651 3.411 -2.235 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.788 -1.704 1.807 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -7.905 -2.374 3.210 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -6.894 -1.725 4.176 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -9.321 -2.134 3.774 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -7.653 -3.893 3.184 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -8.731 -2.256 0.837 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -8.418 -3.075 0.319 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -9.717 -1.469 0.285 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -10.006 -0.354 0.726 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -10.427 -2.097 -0.932 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -9.669 -1.718 -2.199 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -11.816 -1.603 -1.034 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -11.787 -0.588 -0.890 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -12.668 -2.188 -0.007 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 3.898 -0.533 1.161 0.00 0.00 +0.143 C BRANCH 46 48 ATOM 47 C LIG 1 5.980 -1.470 0.366 0.00 0.00 +0.241 C ATOM 48 N LIG 1 4.931 -0.556 0.112 0.00 0.00 -0.288 N ATOM 49 O LIG 1 6.051 -2.062 1.455 0.00 0.00 -0.273 OA BRANCH 47 52 ATOM 50 C LIG 1 8.884 -0.607 0.261 0.00 0.00 +0.237 C ATOM 51 N LIG 1 8.360 -1.827 -0.134 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.008 -1.817 -0.768 0.00 0.00 +0.193 C ATOM 53 C LIG 1 6.628 -3.140 -1.455 0.00 0.00 -0.015 A ATOM 54 C LIG 1 7.602 -4.118 -1.738 0.00 0.00 -0.040 A ATOM 55 C LIG 1 7.256 -5.287 -2.433 0.00 0.00 +0.004 A ATOM 56 C LIG 1 5.939 -5.510 -2.828 0.00 0.00 +0.000 A ATOM 57 C LIG 1 4.965 -4.559 -2.546 0.00 0.00 +0.000 A ATOM 58 C LIG 1 9.024 -3.894 -1.305 0.00 0.00 +0.054 C ATOM 59 C LIG 1 5.309 -3.383 -1.877 0.00 0.00 +0.006 A ATOM 60 C LIG 1 9.025 -3.124 0.010 0.00 0.00 +0.113 C ATOM 61 O LIG 1 8.309 0.446 -0.044 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 10.162 -0.532 1.152 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.877 -0.623 2.691 0.00 0.00 -0.011 C ATOM 64 C LIG 1 8.800 0.384 3.151 0.00 0.00 +0.013 C ATOM 65 C LIG 1 9.412 -2.035 3.092 0.00 0.00 +0.013 C ATOM 66 C LIG 1 11.187 -0.338 3.469 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 11.671 0.877 -0.220 0.00 0.00 +0.230 C ATOM 68 N LIG 1 10.774 0.768 0.818 0.00 0.00 -0.302 N ATOM 69 H LIG 1 10.137 1.547 0.921 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 12.136 -0.112 -0.793 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 12.120 2.316 -0.602 0.00 0.00 +0.137 C ATOM 72 C LIG 1 11.265 3.462 -0.060 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 11.067 2.388 -2.830 0.00 0.00 +0.101 C ATOM 74 N LIG 1 12.315 2.409 -2.072 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 12.859 1.583 -2.342 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 47 52 BRANCH 48 76 ATOM 76 C LIG 1 5.185 0.695 -0.670 0.00 0.00 +0.106 C ATOM 77 C LIG 1 5.451 1.902 0.249 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 4.163 0.955 -1.766 0.00 0.00 +0.008 A ATOM 79 C LIG 1 4.229 0.212 -2.951 0.00 0.00 +0.128 A ATOM 80 F LIG 1 5.213 -0.677 -3.128 0.00 0.00 -0.205 F ATOM 81 C LIG 1 3.307 0.386 -3.983 0.00 0.00 +0.039 A ATOM 82 C LIG 1 2.291 1.324 -3.856 0.00 0.00 +0.003 A ATOM 83 C LIG 1 2.222 2.101 -2.705 0.00 0.00 +0.000 A ATOM 84 C LIG 1 3.152 1.926 -1.672 0.00 0.00 +0.008 A ENDBRANCH 76 78 ENDBRANCH 48 76 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19