REMARK Name = BDB043788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.033 -1.716 0.410 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.155 -0.948 0.819 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.041 -0.290 1.591 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.438 -1.273 0.445 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.707 -2.200 -0.318 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.540 -0.409 1.098 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 4.748 -0.621 0.291 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.941 -1.596 0.076 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.072 0.279 -0.713 0.00 0.00 +0.251 C ATOM 10 O LIG 1 4.510 1.362 -0.833 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 6.204 -0.212 -1.627 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 6.818 0.778 -2.433 0.00 0.00 -0.483 OA BRANCH 12 13 ATOM 13 C LIG 1 7.791 1.552 -1.864 0.00 0.00 +0.121 A ATOM 14 C LIG 1 8.506 2.344 -2.769 0.00 0.00 +0.045 A ATOM 15 C LIG 1 9.532 3.181 -2.328 0.00 0.00 +0.004 A ATOM 16 C LIG 1 9.846 3.238 -0.973 0.00 0.00 +0.000 A ATOM 17 C LIG 1 9.133 2.459 -0.063 0.00 0.00 +0.004 A ATOM 18 C LIG 1 8.106 1.619 -0.506 0.00 0.00 +0.045 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 3.769 -0.854 2.539 0.00 0.00 +0.152 C BRANCH 19 20 ATOM 20 C LIG 1 3.064 0.038 3.520 0.00 0.00 +0.307 C ATOM 21 O LIG 1 3.531 0.452 4.567 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 1.785 0.311 3.197 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 1.477 0.857 3.957 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.109 -0.711 -0.095 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 O LIG 1 -0.533 0.118 -1.118 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.405 0.244 -0.878 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -2.350 -1.385 -0.703 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 -3.415 -0.365 -1.171 0.00 0.00 +0.080 C BRANCH 28 31 ATOM 29 N LIG 1 -4.765 1.475 -0.301 0.00 0.00 -0.315 N ATOM 30 H LIG 1 -4.594 1.874 -1.216 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -4.029 0.358 0.036 0.00 0.00 +0.216 C ATOM 32 O LIG 1 -3.893 -0.035 1.192 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 -5.343 2.331 0.716 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 C LIG 1 -6.585 3.097 0.231 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -7.727 2.127 -0.092 0.00 0.00 +0.009 C BRANCH 34 37 ATOM 36 C LIG 1 -5.268 5.083 -0.718 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -6.333 4.026 -0.973 0.00 0.00 +0.001 C ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 28 31 BRANCH 28 38 ATOM 38 C LIG 1 -4.542 -0.993 -2.042 0.00 0.00 -0.005 C ATOM 39 C LIG 1 -5.231 -2.189 -1.377 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -4.026 -1.394 -3.428 0.00 0.00 +0.008 C ENDBRANCH 28 38 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 -0.540 -2.568 1.593 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 0.442 -3.644 2.103 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -0.091 -4.256 3.402 0.00 0.00 +0.007 C ATOM 44 C LIG 1 0.667 -4.752 1.073 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 20