REMARK Name = BDB044502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.474 -2.027 -0.574 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.732 -2.990 -0.748 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.439 -1.047 -0.711 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.170 0.150 -0.628 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.840 -1.584 -1.071 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.851 -0.586 -0.746 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.949 0.193 -1.388 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.316 -0.431 0.540 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.963 -1.169 1.462 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.336 0.710 0.739 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.928 0.538 2.059 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.450 -0.045 2.736 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.153 1.023 2.384 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.868 1.656 1.621 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.435 0.691 3.663 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.686 1.096 4.276 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.821 2.622 4.323 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.603 0.568 5.717 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.881 0.436 3.579 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.687 2.101 0.613 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.493 2.558 -0.815 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.203 2.739 -1.333 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.021 3.112 -2.665 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.126 3.323 -3.487 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.414 3.168 -2.976 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.598 2.791 -1.646 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 -3.844 -1.921 -2.572 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -5.122 -2.577 -3.038 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -5.368 -3.930 -2.770 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -6.552 -4.532 -3.199 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.501 -3.786 -3.897 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.269 -2.439 -4.164 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.086 -1.836 -3.737 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -0.049 -1.715 -0.379 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.582 -1.303 -1.751 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.040 -0.073 -2.255 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.536 0.313 -1.558 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.107 -1.221 -1.826 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.134 -0.357 -0.868 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.585 -0.750 -1.690 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.763 -0.365 -0.763 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.164 0.223 0.128 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.988 0.398 0.042 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.098 -0.298 1.395 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 7.288 1.306 0.037 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.051 1.642 0.963 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 6.373 0.518 -0.623 0.00 0.00 +0.233 C ATOM 48 O LIG 1 6.654 -0.074 -1.667 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 8.681 1.474 -0.418 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 9.493 0.167 -0.118 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 9.216 -0.815 -1.136 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 8.278 -0.714 -1.413 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 11.012 0.331 -0.089 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 11.651 -0.887 0.532 0.00 0.00 +0.309 C ATOM 55 O LIG 1 11.296 -1.385 1.593 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 13.395 -2.432 0.328 0.00 0.00 +0.280 C ATOM 57 O LIG 1 12.717 -1.298 -0.210 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 9.271 2.748 0.220 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 8.460 4.043 -0.017 0.00 0.00 -0.015 C ATOM 60 C LIG 1 9.137 5.213 0.704 0.00 0.00 +0.007 C ATOM 61 C LIG 1 8.310 4.374 -1.503 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 0.660 -2.928 0.255 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 0.062 -3.421 1.592 0.00 0.00 -0.015 C ATOM 64 C LIG 1 0.799 -4.686 2.043 0.00 0.00 +0.007 C ATOM 65 C LIG 1 0.135 -2.359 2.690 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27