REMARK Name = BDB017482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.103 -0.665 -0.597 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.173 -0.807 -0.219 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.159 -0.560 -1.976 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.173 -0.505 -2.664 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 7.663 -0.847 2.716 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.408 -0.541 2.249 0.00 0.00 -0.280 N ATOM 7 C LIG 1 5.966 -0.349 0.849 0.00 0.00 +0.193 C ATOM 8 C LIG 1 4.463 -0.455 0.974 0.00 0.00 -0.012 A ATOM 9 C LIG 1 4.096 -0.486 2.325 0.00 0.00 -0.025 A ATOM 10 C LIG 1 2.771 -0.586 2.702 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.804 -0.666 1.697 0.00 0.00 +0.023 A ATOM 12 C LIG 1 2.159 -0.621 0.331 0.00 0.00 +0.034 A ATOM 13 C LIG 1 3.505 -0.513 -0.032 0.00 0.00 +0.029 A ATOM 14 C LIG 1 5.308 -0.391 3.194 0.00 0.00 +0.144 C ATOM 15 O LIG 1 7.904 -0.848 3.927 0.00 0.00 -0.274 OA BRANCH 7 16 ATOM 16 C LIG 1 6.355 1.049 0.291 0.00 0.00 +0.242 C ATOM 17 N LIG 1 6.411 1.069 -1.095 0.00 0.00 -0.279 N ATOM 18 H LIG 1 6.607 0.184 -1.556 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.580 2.007 1.026 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 6.594 2.203 -1.924 0.00 0.00 +0.105 A ATOM 21 C LIG 1 7.078 1.964 -3.218 0.00 0.00 +0.147 A ATOM 22 F LIG 1 7.326 0.701 -3.605 0.00 0.00 -0.203 F ATOM 23 C LIG 1 7.324 2.998 -4.121 0.00 0.00 +0.040 A ATOM 24 C LIG 1 7.069 4.312 -3.744 0.00 0.00 +0.006 A ATOM 25 C LIG 1 6.552 4.572 -2.475 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.309 3.524 -1.579 0.00 0.00 +0.147 A ATOM 27 F LIG 1 5.726 3.841 -0.414 0.00 0.00 -0.203 F ENDBRANCH 17 20 ENDBRANCH 7 16 BRANCH 5 28 ATOM 28 C LIG 1 8.791 -1.113 1.694 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 9.767 -2.204 2.203 0.00 0.00 +0.023 C ATOM 30 C LIG 1 9.028 -3.537 2.449 0.00 0.00 +0.034 C ATOM 31 C LIG 1 9.929 -4.756 2.271 0.00 0.00 +0.160 C ATOM 32 O LIG 1 11.257 -4.439 2.667 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 11.887 -3.519 1.776 0.00 0.00 +0.160 C ATOM 34 C LIG 1 10.937 -2.447 1.237 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 9.746 0.704 0.291 0.00 0.00 +0.230 C ATOM 36 N LIG 1 9.490 0.155 1.526 0.00 0.00 -0.302 N ATOM 37 H LIG 1 9.774 0.648 2.365 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 9.313 0.205 -0.749 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 10.610 1.988 0.329 0.00 0.00 +0.137 C ATOM 40 C LIG 1 9.698 3.193 0.531 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 12.253 3.221 -1.010 0.00 0.00 +0.101 C ATOM 42 N LIG 1 11.423 2.034 -0.902 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 10.801 1.957 -1.711 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 5 28 ENDBRANCH 1 12 BRANCH 3 44 ATOM 44 C LIG 1 -0.239 -0.596 -2.614 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 N LIG 1 -1.302 -0.254 -1.662 0.00 0.00 -0.306 N ATOM 46 H LIG 1 -1.145 0.588 -1.119 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -2.618 -0.570 -1.968 0.00 0.00 +0.225 C ATOM 48 O LIG 1 -2.901 -1.180 -2.997 0.00 0.00 -0.275 OA BRANCH 47 49 ATOM 49 C LIG 1 -3.670 -0.166 -0.918 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -3.803 -1.182 0.198 0.00 0.00 -0.010 A ATOM 51 C LIG 1 -5.135 -1.563 0.383 0.00 0.00 +0.041 A ATOM 52 C LIG 1 -5.485 -2.449 1.393 0.00 0.00 +0.027 A ATOM 53 C LIG 1 -4.486 -2.976 2.228 0.00 0.00 -0.041 A ATOM 54 C LIG 1 -3.147 -2.594 2.028 0.00 0.00 +0.004 A ATOM 55 N LIG 1 -5.965 -0.946 -0.576 0.00 0.00 -0.269 N ATOM 56 C LIG 1 -7.337 -1.136 -0.690 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -8.006 -1.775 0.129 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -2.802 -1.690 1.019 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -5.096 -0.238 -1.534 0.00 0.00 +0.134 C ATOM 60 C LIG 1 -3.435 1.235 -0.331 0.00 0.00 +0.027 C BRANCH 53 61 ATOM 61 C LIG 1 -4.849 -3.958 3.318 0.00 0.00 +0.070 C BRANCH 61 62 ATOM 62 C LIG 1 -4.975 -5.386 2.838 0.00 0.00 -0.043 A ATOM 63 C LIG 1 -6.231 -5.904 2.481 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -6.355 -7.223 2.041 0.00 0.00 +0.038 A ATOM 65 C LIG 1 -5.221 -8.021 1.946 0.00 0.00 +0.123 A ATOM 66 F LIG 1 -5.340 -9.289 1.527 0.00 0.00 -0.205 F ATOM 67 C LIG 1 -3.967 -7.528 2.287 0.00 0.00 +0.038 A ATOM 68 C LIG 1 -3.842 -6.210 2.731 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 53 61 BRANCH 56 69 ATOM 69 C LIG 1 -8.027 -0.522 -1.931 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 N LIG 1 -9.277 0.166 -1.573 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -9.152 1.352 -0.690 0.00 0.00 +0.085 C ATOM 72 C LIG 1 -10.570 1.843 -0.233 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -11.708 1.194 -0.927 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 -11.681 0.211 -0.640 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -11.436 1.207 -2.378 0.00 0.00 +0.065 C ATOM 76 C LIG 1 -12.652 0.664 -3.128 0.00 0.00 +0.025 C ATOM 77 C LIG 1 -10.150 0.403 -2.734 0.00 0.00 +0.103 C BRANCH 71 78 ATOM 78 C LIG 1 -8.346 2.539 -1.309 0.00 0.00 +0.105 C BRANCH 78 79 ATOM 79 N LIG 1 -8.077 3.648 -0.373 0.00 0.00 -0.294 NA ATOM 80 C LIG 1 -7.086 3.309 0.678 0.00 0.00 +0.079 C ATOM 81 C LIG 1 -7.759 3.479 2.042 0.00 0.00 +0.026 C ATOM 82 C LIG 1 -5.792 4.157 0.599 0.00 0.00 +0.178 C ATOM 83 O LIG 1 -6.013 5.569 0.590 0.00 0.00 -0.377 OA ATOM 84 C LIG 1 -7.172 5.958 -0.157 0.00 0.00 +0.175 C ATOM 85 C LIG 1 -7.693 4.871 -1.107 0.00 0.00 +0.113 C ENDBRANCH 78 79 ENDBRANCH 71 78 ENDBRANCH 69 70 ENDBRANCH 56 69 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 17