REMARK Name = BDB046307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.086 0.918 0.055 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.111 0.274 0.831 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -2.390 -0.537 0.361 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.747 1.762 -1.054 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.408 0.957 -2.205 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.525 0.093 -1.623 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.711 0.763 -1.407 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.670 1.772 -1.394 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.341 -1.076 -1.289 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.765 0.120 -0.644 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 C LIG 1 -7.109 0.886 -0.628 0.00 0.00 -0.015 C ATOM 12 C LIG 1 -7.558 1.200 -2.073 0.00 0.00 +0.013 C ATOM 13 C LIG 1 -6.958 2.219 0.130 0.00 0.00 +0.013 C BRANCH 11 14 ATOM 14 C LIG 1 -8.226 0.010 0.020 0.00 0.00 +0.043 C BRANCH 14 15 ATOM 15 C LIG 1 -7.984 -0.461 1.438 0.00 0.00 -0.043 A ATOM 16 C LIG 1 -7.303 -1.665 1.685 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -7.069 -2.098 2.993 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -7.536 -1.329 4.059 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -8.223 -0.138 3.828 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -8.445 0.296 2.522 0.00 0.00 +0.004 A BRANCH 17 21 ATOM 21 O LIG 1 -6.415 -3.244 3.354 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -5.782 -3.975 2.310 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -1.423 0.106 -3.052 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -0.249 0.930 -3.587 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -2.143 -0.536 -4.249 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -0.258 1.786 1.057 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 0.047 0.997 2.266 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 -0.863 0.671 2.616 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 0.498 0.125 1.988 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 1.012 2.459 0.481 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 2.100 1.535 -0.145 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 2.822 2.300 -1.307 0.00 0.00 -0.014 C ATOM 33 C LIG 1 3.583 1.374 -2.261 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.740 3.434 -0.840 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.062 0.997 0.950 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 5.985 -1.368 0.262 0.00 0.00 +0.162 A ATOM 37 C LIG 1 5.312 -2.558 -0.081 0.00 0.00 +0.162 A ATOM 38 C LIG 1 3.913 -2.577 -0.090 0.00 0.00 +0.049 A ATOM 39 C LIG 1 3.187 -1.429 0.237 0.00 0.00 +0.007 A ATOM 40 C LIG 1 3.844 -0.240 0.573 0.00 0.00 -0.043 A ATOM 41 C LIG 1 5.247 -0.226 0.598 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 6.104 -3.635 -0.391 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 5.457 -4.872 -0.653 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 7.357 -1.429 0.249 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 8.079 -0.212 0.429 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 9.568 -0.505 0.249 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 10.118 -1.389 1.363 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 10.547 -1.445 3.679 0.00 0.00 +0.193 C ATOM 49 O LIG 1 10.117 -0.647 2.584 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 23