REMARK Name = BDB042318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -1.477 1.611 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.477 -0.239 2.427 0.00 0.00 +0.041 C ATOM 3 C LIG 1 -1.489 0.649 1.707 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.560 -0.145 1.110 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -3.889 0.200 1.371 0.00 0.00 +0.246 C ATOM 6 O LIG 1 -4.159 1.181 2.070 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -2.144 -1.260 0.261 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.628 -1.427 0.189 0.00 0.00 +0.041 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.014 -0.680 0.760 0.00 0.00 +0.218 C ATOM 10 O LIG 1 -6.216 -0.703 1.530 0.00 0.00 -0.365 OA ATOM 11 C LIG 1 -7.042 0.457 1.379 0.00 0.00 +0.176 C ATOM 12 C LIG 1 -6.956 1.141 0.004 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -6.628 0.155 -1.038 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -5.255 -0.317 -0.727 0.00 0.00 +0.125 C BRANCH 13 15 ATOM 15 C LIG 1 -6.731 0.725 -2.396 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.334 -0.225 -3.490 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -8.786 -0.583 -3.360 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -9.167 -1.477 -4.485 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -8.282 -2.744 -4.581 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -8.700 -3.605 -5.772 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -6.856 -2.408 -4.711 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -6.303 -3.263 -4.662 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -6.473 -1.524 -3.595 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -9.690 0.587 -3.366 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.998 1.156 -1.973 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.604 0.310 -1.047 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.119 0.667 0.176 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -11.614 -0.385 0.832 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -12.216 -0.261 2.053 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -12.593 -1.071 2.536 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -12.351 0.950 2.699 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -11.782 2.144 1.980 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -12.912 1.033 3.787 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -11.479 -1.669 0.070 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -12.845 -2.267 -0.290 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -10.617 -2.699 0.813 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -11.196 1.971 0.775 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -10.748 -1.155 -1.199 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -9.783 2.356 -1.768 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -11.855 3.466 2.691 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -13.034 4.314 2.271 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -14.318 4.050 2.773 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -15.399 4.853 2.412 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -15.198 5.919 1.544 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -16.229 6.691 1.204 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -13.938 6.194 1.023 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -12.858 5.383 1.377 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 5 9 BRANCH 1 49 ATOM 48 C LIG 1 1.998 -2.833 1.212 0.00 0.00 +0.243 C ATOM 49 N LIG 1 1.411 -1.643 1.641 0.00 0.00 -0.310 N ATOM 50 H LIG 1 1.907 -1.142 2.371 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 1.384 -3.681 0.571 0.00 0.00 -0.273 OA BRANCH 48 54 ATOM 52 N LIG 1 5.845 -2.205 1.182 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 4.403 -2.111 0.797 0.00 0.00 +0.125 C ATOM 54 C LIG 1 3.471 -3.006 1.651 0.00 0.00 +0.217 C ATOM 55 O LIG 1 3.832 -4.396 1.621 0.00 0.00 -0.365 OA ATOM 56 C LIG 1 5.146 -4.631 1.106 0.00 0.00 +0.176 C ATOM 57 C LIG 1 6.141 -3.586 1.642 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 6.186 -1.172 2.185 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 11.797 -0.803 3.764 0.00 0.00 +0.025 C ATOM 60 C LIG 1 10.502 -1.241 3.084 0.00 0.00 +0.065 C ATOM 61 N LIG 1 9.569 -1.756 4.107 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 9.417 -1.027 4.802 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 8.276 -2.090 3.481 0.00 0.00 +0.101 C ATOM 64 C LIG 1 7.665 -0.921 2.650 0.00 0.00 +0.085 C ATOM 65 N LIG 1 8.597 -0.359 1.622 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 9.886 -0.060 2.296 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 8.747 -1.259 0.450 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 9.984 -0.955 -0.413 0.00 0.00 +0.234 C ATOM 69 N LIG 1 10.007 0.242 -1.115 0.00 0.00 -0.268 N ATOM 70 C LIG 1 11.081 0.768 -1.796 0.00 0.00 +0.057 A ATOM 71 C LIG 1 10.800 1.972 -2.307 0.00 0.00 +0.048 A ATOM 72 N LIG 1 11.741 2.709 -2.974 0.00 0.00 -0.324 N ATOM 73 H LIG 1 11.527 3.623 -3.355 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 13.036 2.268 -3.161 0.00 0.00 +0.253 A ATOM 75 C LIG 1 13.370 0.926 -2.570 0.00 0.00 +0.023 A ATOM 76 O LIG 1 13.862 2.938 -3.771 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 9.394 2.414 -2.024 0.00 0.00 +0.023 C ATOM 78 C LIG 1 8.579 2.586 -3.312 0.00 0.00 +0.019 C ATOM 79 C LIG 1 9.362 3.700 -1.191 0.00 0.00 +0.019 C ATOM 80 C LIG 1 12.402 0.223 -1.943 0.00 0.00 +0.034 A ATOM 81 C LIG 1 8.882 1.202 -1.193 0.00 0.00 +0.126 C ATOM 82 O LIG 1 10.913 -1.770 -0.422 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 14.779 0.431 -2.728 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 15.700 0.917 -1.630 0.00 0.00 -0.043 A ATOM 85 C LIG 1 16.510 2.048 -1.824 0.00 0.00 +0.007 A ATOM 86 C LIG 1 17.349 2.499 -0.806 0.00 0.00 +0.038 A ATOM 87 C LIG 1 17.366 1.834 0.414 0.00 0.00 +0.123 A ATOM 88 F LIG 1 18.167 2.273 1.393 0.00 0.00 -0.205 F ATOM 89 C LIG 1 16.555 0.724 0.636 0.00 0.00 +0.038 A ATOM 90 C LIG 1 15.726 0.262 -0.388 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 48 54 ENDBRANCH 1 49 TORSDOF 15