REMARK Name = BDB048916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.867 1.517 -0.342 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -2.182 1.982 0.503 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.396 0.271 -0.600 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.860 -0.521 -1.379 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.684 -0.080 0.164 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.394 -1.055 -0.665 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.821 -1.683 -1.221 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.758 -1.213 -0.600 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -6.463 -0.517 0.130 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.329 -2.309 -1.526 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -7.731 -2.534 -1.174 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -8.300 -1.693 -1.167 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -8.078 -3.510 -0.262 0.00 0.00 +0.214 C ATOM 14 O LIG 1 -7.293 -4.368 0.121 0.00 0.00 -0.276 OA BRANCH 13 15 ATOM 15 C LIG 1 -9.533 -3.400 0.175 0.00 0.00 +0.102 C BRANCH 15 16 ATOM 16 C LIG 1 -10.060 -4.459 1.173 0.00 0.00 -0.029 C ATOM 17 C LIG 1 -9.299 -4.402 2.507 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -11.544 -4.141 1.455 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -9.983 -5.877 0.582 0.00 0.00 +0.011 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.150 -1.965 -3.015 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.917 -0.751 -3.491 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -8.220 -0.887 -3.990 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.936 0.231 -4.417 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.355 1.496 -4.351 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.059 1.643 -3.861 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.342 0.525 -3.433 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.365 -0.669 1.546 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -2.908 0.358 2.553 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -3.823 1.263 3.106 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.400 2.218 4.032 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.061 2.275 4.413 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.143 1.378 3.870 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.564 0.422 2.944 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.596 1.954 -0.935 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.628 1.404 -0.143 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.526 -0.025 0.022 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.056 -0.374 -0.685 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.957 1.669 -0.855 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.258 1.155 -0.306 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.305 0.719 -1.223 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.099 1.740 0.137 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.020 2.333 1.209 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.490 1.164 0.471 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.458 0.108 1.570 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 7.912 1.104 0.038 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.993 1.409 1.001 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 6.658 0.901 -0.497 0.00 0.00 +0.233 C ATOM 48 O LIG 1 6.476 0.522 -1.654 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 9.143 0.895 -0.738 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 9.436 -0.622 -0.921 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 10.497 -0.803 -1.863 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 10.495 -1.752 -2.105 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 9.785 -1.329 0.392 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 9.732 -2.824 0.214 0.00 0.00 +0.309 C ATOM 55 O LIG 1 9.858 -3.403 -0.857 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 9.533 -4.857 1.357 0.00 0.00 +0.280 C ATOM 57 O LIG 1 9.567 -3.431 1.422 0.00 0.00 -0.468 OA ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 10.278 1.733 -0.100 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 11.527 1.933 -0.989 0.00 0.00 -0.015 C ATOM 60 C LIG 1 11.928 3.413 -1.025 0.00 0.00 +0.007 C ATOM 61 C LIG 1 12.716 1.113 -0.484 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 -0.608 3.480 -1.183 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 -0.203 4.413 -0.022 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -1.154 4.343 1.169 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -0.134 5.858 -0.530 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27