REMARK Name = BDB041998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.569 0.739 0.137 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.788 -0.757 -0.120 0.00 0.00 +0.088 C ATOM 3 N LIG 1 -0.669 -1.082 -1.558 0.00 0.00 -0.290 N ATOM 4 C LIG 1 0.526 -1.175 -2.269 0.00 0.00 +0.247 C ATOM 5 O LIG 1 0.590 -1.256 -3.494 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -1.928 -1.210 -2.317 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -2.253 -2.684 -2.583 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.106 -0.478 -1.627 0.00 0.00 +0.107 C ATOM 9 N LIG 1 -3.380 -0.895 -0.234 0.00 0.00 -0.288 NA ATOM 10 C LIG 1 -2.131 -1.254 0.478 0.00 0.00 +0.107 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.808 -1.177 -1.536 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.704 -0.119 -1.754 0.00 0.00 +0.019 A ATOM 13 C LIG 1 3.915 -0.152 -1.086 0.00 0.00 -0.017 A ATOM 14 C LIG 1 5.040 0.828 -1.101 0.00 0.00 +0.144 C ATOM 15 N LIG 1 6.034 0.185 -0.251 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.552 -0.979 0.331 0.00 0.00 +0.248 C ATOM 17 O LIG 1 6.095 -1.684 1.159 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 4.221 -1.218 -0.238 0.00 0.00 +0.042 A ATOM 19 C LIG 1 3.364 -2.284 -0.028 0.00 0.00 +0.014 A ATOM 20 C LIG 1 2.141 -2.264 -0.701 0.00 0.00 +0.014 A BRANCH 15 21 ATOM 21 C LIG 1 7.217 0.867 0.260 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.857 1.972 1.268 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.742 2.130 1.759 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.889 2.820 1.601 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.639 3.555 2.250 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.974 3.104 0.811 0.00 0.00 +0.219 C ATOM 27 O LIG 1 9.627 4.130 0.978 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 9.323 2.086 -0.249 0.00 0.00 +0.098 C ATOM 29 C LIG 1 8.069 1.470 -0.852 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 4 11 BRANCH 9 30 ATOM 30 C LIG 1 -4.206 0.101 0.507 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -4.619 -0.368 1.911 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.655 0.554 2.971 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.040 0.155 4.252 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.399 -1.170 4.492 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.379 -2.096 3.452 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.995 -1.698 2.170 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.452 0.562 -0.261 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.404 -0.355 -0.739 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.535 0.084 -1.429 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.733 1.445 -1.650 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.801 2.369 -1.181 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.669 1.932 -0.489 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 9 30 TORSDOF 5