REMARK Name = BDB044495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.541 -0.894 -2.075 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.331 -1.819 -1.719 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.469 -0.126 -1.403 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.689 1.053 -1.674 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.208 -0.864 -0.264 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 N LIG 1 3.415 -0.106 0.054 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.330 0.906 0.008 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.660 -0.694 0.088 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.825 -1.905 -0.038 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.832 0.290 0.234 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 6.994 -0.458 0.706 0.00 0.00 -0.269 N ATOM 12 H LIG 1 7.270 -1.279 0.180 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 7.328 -0.515 2.022 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.855 0.185 2.905 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 8.266 -1.474 2.200 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 8.722 -1.582 3.553 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 9.831 -2.606 3.649 0.00 0.00 -0.010 A ATOM 18 C LIG 1 10.839 -2.674 2.677 0.00 0.00 +0.007 A ATOM 19 C LIG 1 11.887 -3.588 2.802 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.944 -4.435 3.907 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.956 -4.370 4.886 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.906 -3.457 4.760 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 6.097 0.947 -1.128 0.00 0.00 +0.069 C BRANCH 23 24 ATOM 24 C LIG 1 6.957 2.170 -1.023 0.00 0.00 -0.020 A ATOM 25 C LIG 1 6.509 3.518 -0.842 0.00 0.00 +0.003 A ATOM 26 C LIG 1 7.639 4.333 -0.783 0.00 0.00 +0.047 A ATOM 27 C LIG 1 7.567 5.720 -0.614 0.00 0.00 +0.026 A ATOM 28 C LIG 1 6.297 6.294 -0.507 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.147 5.511 -0.565 0.00 0.00 +0.001 A ATOM 30 N LIG 1 8.734 3.513 -0.932 0.00 0.00 -0.360 N ATOM 31 H LIG 1 9.693 3.835 -0.936 0.00 0.00 +0.165 HD ATOM 32 C LIG 1 5.239 4.125 -0.725 0.00 0.00 +0.010 A ATOM 33 C LIG 1 8.337 2.213 -1.086 0.00 0.00 +0.087 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 1.299 -1.089 0.965 0.00 0.00 +0.012 C ATOM 35 C LIG 1 0.756 0.217 1.559 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.032 -1.879 2.057 0.00 0.00 +0.009 C ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 -0.315 -0.344 -3.126 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 -1.537 0.412 -2.516 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 -2.293 1.081 -3.541 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -2.596 0.428 -4.198 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -2.477 -0.497 -1.722 0.00 0.00 +0.129 C BRANCH 41 44 ATOM 42 N LIG 1 -4.097 1.223 -1.161 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -4.259 1.219 -2.161 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -3.228 0.281 -0.664 0.00 0.00 +0.216 C ATOM 45 O LIG 1 -3.072 0.072 0.537 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.141 1.789 -0.323 0.00 0.00 +0.156 C ATOM 47 C LIG 1 -5.555 3.160 -0.838 0.00 0.00 +0.038 C BRANCH 46 50 ATOM 48 N LIG 1 -7.314 1.109 0.619 0.00 0.00 -0.308 N ATOM 49 H LIG 1 -7.163 1.899 1.236 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -6.352 0.827 -0.326 0.00 0.00 +0.233 C ATOM 51 O LIG 1 -6.460 -0.113 -1.113 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 -8.588 0.386 0.771 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 C LIG 1 -8.413 -1.125 1.147 0.00 0.00 +0.145 C BRANCH 53 54 ATOM 54 O LIG 1 -8.001 -1.924 0.025 0.00 0.00 -0.389 OA ATOM 55 H LIG 1 -7.303 -1.417 -0.446 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 -7.428 -1.374 2.293 0.00 0.00 +0.153 C BRANCH 56 57 ATOM 57 C LIG 1 -7.883 -0.737 3.581 0.00 0.00 +0.309 C ATOM 58 O LIG 1 -9.004 -0.295 3.791 0.00 0.00 -0.251 OA BRANCH 57 60 ATOM 59 C LIG 1 -7.193 -0.154 5.742 0.00 0.00 +0.280 C ATOM 60 O LIG 1 -6.858 -0.731 4.479 0.00 0.00 -0.468 OA ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 52 53 BRANCH 52 61 ATOM 61 C LIG 1 -9.501 0.605 -0.459 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -10.948 1.015 -0.098 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -11.742 1.294 -1.376 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -11.675 -0.040 0.736 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 52 61 ENDBRANCH 48 52 ENDBRANCH 46 50 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 65 ATOM 65 C LIG 1 -0.720 -1.458 -4.115 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 0.461 -2.199 -4.780 0.00 0.00 -0.015 C ATOM 67 C LIG 1 -0.074 -3.351 -5.634 0.00 0.00 +0.007 C ATOM 68 C LIG 1 1.321 -1.276 -5.642 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 37 65 ENDBRANCH 1 37 TORSDOF 27