REMARK Name = BDB025539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.560 -1.261 -0.804 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -3.120 -2.435 -1.474 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.957 -2.242 -2.362 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -2.556 -1.663 -3.641 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -3.851 -2.461 -3.777 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -4.156 -2.977 -2.357 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.318 -0.467 -1.361 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.717 -1.539 -1.777 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.071 -0.852 -2.667 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.146 -0.813 -3.660 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.398 -1.661 -0.595 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.339 -0.235 -2.272 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.103 0.086 -3.568 0.00 0.00 +0.231 C ATOM 14 O LIG 1 1.591 -0.013 -4.684 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.398 0.487 -3.435 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.850 0.625 -2.540 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.905 0.734 -4.272 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 1.115 1.038 -1.436 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 2.265 1.363 -0.507 0.00 0.00 -0.045 A ATOM 20 C LIG 1 2.650 0.461 0.493 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.720 0.756 1.345 0.00 0.00 +0.009 A ATOM 22 C LIG 1 4.426 1.961 1.225 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.021 2.869 0.234 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.951 2.578 -0.620 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 5.555 2.269 2.116 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.384 2.315 3.511 0.00 0.00 +0.008 A ATOM 27 C LIG 1 6.458 2.615 4.353 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.721 2.867 3.815 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.911 2.820 2.436 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.836 2.525 1.594 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -3.609 -3.555 -4.660 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -4.466 -3.988 -4.825 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.136 -1.170 0.675 0.00 0.00 +0.200 C BRANCH 33 34 ATOM 34 N LIG 1 -2.484 0.107 0.962 0.00 0.00 -0.238 N ATOM 35 N LIG 1 -2.998 1.280 0.552 0.00 0.00 -0.064 NA ATOM 36 N LIG 1 -2.189 2.247 0.962 0.00 0.00 -0.123 NA ATOM 37 C LIG 1 -1.158 1.680 1.666 0.00 0.00 +0.189 A ATOM 38 C LIG 1 -1.339 0.311 1.683 0.00 0.00 +0.146 A BRANCH 37 39 ATOM 39 C LIG 1 -0.078 2.454 2.241 0.00 0.00 +0.359 C ATOM 40 O LIG 1 0.091 3.660 2.121 0.00 0.00 -0.243 OA BRANCH 39 41 ATOM 41 O LIG 1 0.808 1.732 2.972 0.00 0.00 -0.476 OA ATOM 42 H LIG 1 1.478 2.408 3.196 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 44 ATOM 43 C LIG 1 -4.842 -2.949 1.352 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -4.300 -1.537 1.669 0.00 0.00 -0.007 C ATOM 45 C LIG 1 -3.769 -1.567 3.121 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -5.480 -0.547 1.614 0.00 0.00 +0.013 C ENDBRANCH 33 44 ENDBRANCH 1 33 TORSDOF 12