REMARK Name = BDB060241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.091 -0.491 -0.200 0.00 0.00 +0.192 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.073 0.656 0.832 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -1.186 0.980 1.294 0.00 0.00 -0.305 N ATOM 4 H LIG 1 -1.862 0.212 1.262 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.084 1.268 1.173 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.370 1.985 2.334 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 C LIG 1 -2.799 2.532 2.331 0.00 0.00 +0.231 C ATOM 8 N LIG 1 -3.451 2.393 1.128 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -3.011 1.806 0.423 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.288 3.117 3.293 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.866 2.689 0.954 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -5.475 1.548 0.115 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -6.844 1.522 0.082 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -7.392 2.198 0.609 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.777 0.731 -0.487 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -7.602 0.467 -0.592 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C LIG 1 -9.011 1.021 -0.878 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.803 0.251 -1.702 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -9.583 -0.733 -1.803 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -9.404 2.089 -0.403 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -11.193 0.636 -1.979 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -12.021 0.209 -0.752 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -12.506 -0.908 -0.603 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -12.067 1.134 0.255 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -12.433 0.805 1.140 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -11.301 1.804 0.316 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 -11.674 -0.055 -3.261 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -13.098 0.332 -3.707 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -13.220 1.816 -4.052 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -13.507 -0.515 -4.915 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 31 ATOM 31 C LIG 1 -7.626 -0.854 0.203 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -8.343 -0.782 1.533 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -9.662 -1.240 1.658 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -10.334 -1.147 2.878 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.693 -0.602 3.988 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.377 -0.158 3.881 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.704 -0.252 2.662 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 38 ATOM 38 C LIG 1 -5.093 4.066 0.327 0.00 0.00 +0.043 C BRANCH 38 39 ATOM 39 C LIG 1 -4.423 4.237 -1.040 0.00 0.00 +0.123 C BRANCH 39 40 ATOM 40 C LIG 1 -4.698 5.601 -1.626 0.00 0.00 +0.305 C ATOM 41 O LIG 1 -5.433 6.444 -1.137 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.042 5.803 -2.792 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.489 5.049 -3.073 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 11 38 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 45 ATOM 44 C LIG 1 1.687 -1.328 -1.905 0.00 0.00 +0.231 C ATOM 45 N LIG 1 1.440 -0.637 -0.744 0.00 0.00 -0.300 N ATOM 46 H LIG 1 2.196 -0.160 -0.259 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 0.774 -1.810 -2.575 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 3.152 -1.392 -2.360 0.00 0.00 +0.200 C BRANCH 48 50 ATOM 49 C LIG 1 4.545 -1.869 -0.382 0.00 0.00 +0.234 C ATOM 50 N LIG 1 4.110 -0.984 -1.348 0.00 0.00 -0.305 N ATOM 51 H LIG 1 4.236 0.007 -1.171 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 4.155 -3.035 -0.340 0.00 0.00 -0.274 OA BRANCH 49 55 ATOM 53 C LIG 1 7.474 -0.497 -0.328 0.00 0.00 +0.237 C ATOM 54 N LIG 1 6.285 -0.182 0.293 0.00 0.00 -0.286 N ATOM 55 C LIG 1 5.386 -1.250 0.754 0.00 0.00 +0.165 C ATOM 56 C LIG 1 4.480 -0.564 1.785 0.00 0.00 +0.070 C ATOM 57 C LIG 1 4.501 0.894 1.355 0.00 0.00 +0.186 C ATOM 58 F LIG 1 3.695 1.035 0.260 0.00 0.00 -0.244 F ATOM 59 C LIG 1 5.934 1.098 0.898 0.00 0.00 +0.145 C ATOM 60 O LIG 1 7.742 -1.658 -0.651 0.00 0.00 -0.274 OA BRANCH 53 61 ATOM 61 C LIG 1 8.430 0.658 -0.686 0.00 0.00 +0.170 C BRANCH 61 63 ATOM 62 C LIG 1 10.532 -0.056 0.373 0.00 0.00 +0.234 C ATOM 63 N LIG 1 9.780 0.100 -0.777 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.920 -0.604 -1.495 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 10.185 0.406 1.460 0.00 0.00 -0.274 OA BRANCH 62 66 ATOM 66 C LIG 1 11.811 -0.907 0.197 0.00 0.00 +0.159 C BRANCH 66 69 ATOM 67 C LIG 1 14.247 0.841 2.484 0.00 0.00 +0.109 C ATOM 68 C LIG 1 13.607 0.450 1.181 0.00 0.00 +0.211 C ATOM 69 N LIG 1 12.700 -0.580 1.307 0.00 0.00 -0.304 N ATOM 70 H LIG 1 12.292 -0.690 2.228 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 13.877 0.999 0.119 0.00 0.00 -0.276 OA ENDBRANCH 66 69 BRANCH 66 72 ATOM 72 C LIG 1 11.442 -2.399 0.192 0.00 0.00 +0.034 C BRANCH 72 73 ATOM 73 C LIG 1 12.458 -3.298 -0.544 0.00 0.00 -0.015 C ATOM 74 C LIG 1 11.925 -4.732 -0.609 0.00 0.00 +0.007 C ATOM 75 C LIG 1 13.843 -3.297 0.103 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 62 66 ENDBRANCH 61 63 BRANCH 61 76 ATOM 76 C LIG 1 7.987 1.273 -2.007 0.00 0.00 +0.152 C BRANCH 76 77 ATOM 77 C LIG 1 8.403 2.709 -2.086 0.00 0.00 +0.307 C ATOM 78 O LIG 1 9.179 3.191 -2.893 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 7.785 3.488 -1.178 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 8.153 4.383 -1.352 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 61 76 ENDBRANCH 53 61 ENDBRANCH 49 55 ENDBRANCH 48 50 ENDBRANCH 44 48 ENDBRANCH 1 45 BRANCH 1 81 ATOM 81 C LIG 1 -0.510 -1.803 0.372 0.00 0.00 +0.174 C BRANCH 81 82 ATOM 82 C LIG 1 0.200 -2.337 1.602 0.00 0.00 -0.017 A ATOM 83 C LIG 1 1.307 -3.186 1.446 0.00 0.00 +0.006 A ATOM 84 C LIG 1 1.997 -3.679 2.555 0.00 0.00 +0.000 A ATOM 85 C LIG 1 1.590 -3.331 3.839 0.00 0.00 +0.000 A ATOM 86 C LIG 1 0.489 -2.498 4.014 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -0.203 -2.006 2.905 0.00 0.00 +0.006 A ENDBRANCH 81 82 BRANCH 81 88 ATOM 88 O LIG 1 -1.907 -1.599 0.667 0.00 0.00 -0.385 OA ATOM 89 H LIG 1 -2.402 -2.072 -0.028 0.00 0.00 +0.210 HD ENDBRANCH 81 88 ENDBRANCH 1 81 TORSDOF 33