REMARK Name = BDB044243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 1.208 1.278 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.044 0.678 0.879 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.086 -0.153 0.293 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.233 2.221 1.974 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.325 1.235 1.306 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 C LIG 1 -3.391 0.132 1.150 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.639 0.447 1.636 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.840 1.408 1.889 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.131 -0.966 0.655 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.810 -0.398 1.356 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 C LIG 1 -6.796 0.500 0.567 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -7.974 -0.091 0.170 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -8.266 -0.918 0.680 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -6.513 1.665 0.270 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -9.072 0.729 -0.356 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 C LIG 1 -9.849 1.283 0.857 0.00 0.00 +0.231 C ATOM 17 O LIG 1 -9.835 0.755 1.968 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -10.590 2.409 0.645 0.00 0.00 -0.328 N ATOM 19 H LIG 1 -11.170 2.739 1.405 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -10.796 2.755 -0.285 0.00 0.00 +0.145 HD ENDBRANCH 15 16 BRANCH 15 21 ATOM 21 C LIG 1 -9.990 -0.118 -1.254 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -10.998 0.696 -2.033 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -10.585 1.525 -3.087 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -11.514 2.312 -3.771 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -12.861 2.272 -3.417 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -13.285 1.438 -2.382 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.358 0.652 -1.694 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 28 ATOM 28 C LIG 1 -6.383 -0.928 2.680 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -7.225 -2.178 2.554 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -6.713 -3.340 1.957 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -7.500 -4.485 1.839 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.805 -4.489 2.330 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.318 -3.347 2.945 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.532 -2.201 3.060 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 10 28 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 35 ATOM 35 C LIG 1 -2.693 2.539 0.574 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 -2.988 2.362 -0.879 0.00 0.00 +0.038 A ATOM 37 N LIG 1 -4.264 2.252 -1.382 0.00 0.00 -0.348 N ATOM 38 H LIG 1 -5.133 2.259 -0.852 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 -4.163 2.111 -2.736 0.00 0.00 +0.196 A ATOM 40 N LIG 1 -2.910 2.131 -3.130 0.00 0.00 -0.244 NA ATOM 41 C LIG 1 -2.171 2.291 -1.987 0.00 0.00 +0.133 A ENDBRANCH 35 36 ENDBRANCH 5 35 ENDBRANCH 2 5 BRANCH 1 42 ATOM 42 C LIG 1 1.398 0.408 0.849 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 3.590 1.282 0.042 0.00 0.00 +0.234 C ATOM 44 N LIG 1 2.527 1.334 0.914 0.00 0.00 -0.302 N ATOM 45 H LIG 1 2.492 2.040 1.642 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 3.655 0.484 -0.891 0.00 0.00 -0.274 OA BRANCH 43 49 ATOM 47 C LIG 1 6.704 1.092 0.746 0.00 0.00 +0.237 C ATOM 48 N LIG 1 5.977 1.906 -0.092 0.00 0.00 -0.288 N ATOM 49 C LIG 1 4.651 2.374 0.291 0.00 0.00 +0.162 C ATOM 50 C LIG 1 4.396 3.579 -0.616 0.00 0.00 +0.033 C ATOM 51 C LIG 1 5.207 3.253 -1.868 0.00 0.00 +0.021 C ATOM 52 C LIG 1 6.437 2.546 -1.314 0.00 0.00 +0.109 C ATOM 53 O LIG 1 6.263 0.730 1.842 0.00 0.00 -0.274 OA BRANCH 47 54 ATOM 54 C LIG 1 8.067 0.584 0.240 0.00 0.00 +0.163 C BRANCH 54 57 ATOM 55 C LIG 1 10.402 0.879 3.217 0.00 0.00 +0.109 C ATOM 56 C LIG 1 9.779 1.239 1.895 0.00 0.00 +0.211 C ATOM 57 N LIG 1 8.887 0.303 1.425 0.00 0.00 -0.304 N ATOM 58 H LIG 1 8.432 -0.269 2.125 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 10.059 2.280 1.310 0.00 0.00 -0.276 OA ENDBRANCH 54 57 BRANCH 54 60 ATOM 60 C LIG 1 7.839 -0.680 -0.603 0.00 0.00 +0.069 C BRANCH 60 61 ATOM 61 C LIG 1 9.061 -1.069 -1.383 0.00 0.00 -0.019 A ATOM 62 C LIG 1 10.116 -1.939 -0.966 0.00 0.00 +0.004 A ATOM 63 C LIG 1 11.067 -1.982 -1.992 0.00 0.00 +0.056 A ATOM 64 C LIG 1 12.245 -2.747 -1.877 0.00 0.00 +0.027 A ATOM 65 C LIG 1 12.449 -3.480 -0.704 0.00 0.00 +0.002 A ATOM 66 C LIG 1 11.516 -3.456 0.325 0.00 0.00 +0.001 A ATOM 67 N LIG 1 10.604 -1.171 -3.024 0.00 0.00 -0.289 N ATOM 68 C LIG 1 11.260 -0.938 -4.238 0.00 0.00 +0.348 C ATOM 69 O LIG 1 10.741 -0.210 -5.078 0.00 0.00 -0.276 OA ATOM 70 C LIG 1 10.351 -2.691 0.206 0.00 0.00 +0.010 A ATOM 71 C LIG 1 9.387 -0.633 -2.650 0.00 0.00 +0.098 A ENDBRANCH 60 61 ENDBRANCH 54 60 ENDBRANCH 47 54 ENDBRANCH 43 49 ENDBRANCH 42 44 BRANCH 42 72 ATOM 72 C LIG 1 1.558 -0.782 1.812 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 2.511 -1.849 1.333 0.00 0.00 -0.045 A ATOM 74 C LIG 1 2.079 -2.832 0.429 0.00 0.00 +0.004 A ATOM 75 C LIG 1 2.960 -3.818 -0.015 0.00 0.00 +0.000 A ATOM 76 C LIG 1 4.279 -3.833 0.434 0.00 0.00 +0.000 A ATOM 77 C LIG 1 4.718 -2.859 1.329 0.00 0.00 +0.000 A ATOM 78 C LIG 1 3.840 -1.871 1.777 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 42 72 ENDBRANCH 1 42 TORSDOF 21