REMARK Name = BDB044679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.224 1.681 1.627 0.00 0.00 +0.275 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.313 0.861 0.977 0.00 0.00 +0.026 C ATOM 3 C LIG 1 3.231 -0.103 0.042 0.00 0.00 -0.027 C BRANCH 3 4 ATOM 4 C LIG 1 2.003 -0.582 -0.681 0.00 0.00 +0.027 C BRANCH 4 5 ATOM 5 C LIG 1 1.652 -2.016 -0.280 0.00 0.00 +0.004 C BRANCH 5 6 ATOM 6 C LIG 1 0.350 -2.521 -0.911 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 0.318 -2.545 -2.443 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 1.405 -3.432 -3.057 0.00 0.00 -0.000 C BRANCH 8 9 ATOM 9 C LIG 1 1.247 -3.618 -4.568 0.00 0.00 -0.003 C ATOM 10 C LIG 1 1.429 -2.331 -5.359 0.00 0.00 +0.004 C ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 2 BRANCH 1 12 ATOM 11 C LIG 1 1.661 3.777 0.069 0.00 0.00 -0.011 C ATOM 12 C LIG 1 1.918 2.836 0.769 0.00 0.00 -0.040 C BRANCH 11 14 ATOM 13 C LIG 1 1.075 5.918 -1.537 0.00 0.00 -0.053 C ATOM 14 C LIG 1 1.330 4.980 -0.832 0.00 0.00 -0.012 C BRANCH 13 15 ATOM 15 C LIG 1 0.747 7.060 -2.394 0.00 0.00 +0.213 C BRANCH 15 16 ATOM 16 O LIG 1 0.007 6.604 -3.520 0.00 0.00 -0.376 OA ATOM 17 H LIG 1 0.576 5.956 -3.969 0.00 0.00 +0.211 HD ENDBRANCH 15 16 BRANCH 15 19 ATOM 18 C LIG 1 3.244 7.560 -2.721 0.00 0.00 +0.007 C ATOM 19 C LIG 1 1.940 7.803 -2.925 0.00 0.00 +0.009 C ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 11 14 ENDBRANCH 1 12 BRANCH 1 20 ATOM 20 O LIG 1 1.027 0.921 1.813 0.00 0.00 -0.441 OA BRANCH 20 21 ATOM 21 C LIG 1 0.979 0.197 2.951 0.00 0.00 +0.333 C ATOM 22 O LIG 1 1.844 0.134 3.812 0.00 0.00 -0.246 OA BRANCH 21 23 ATOM 23 C LIG 1 -0.288 -0.556 3.068 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -1.321 -0.440 2.219 0.00 0.00 +0.015 C BRANCH 24 25 ATOM 25 C LIG 1 -2.577 -1.197 2.343 0.00 0.00 -0.021 A ATOM 26 C LIG 1 -3.151 -1.501 3.591 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -4.359 -2.200 3.664 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -4.991 -2.581 2.476 0.00 0.00 +0.158 A ATOM 29 C LIG 1 -4.452 -2.275 1.235 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -3.247 -1.576 1.170 0.00 0.00 +0.012 A BRANCH 27 31 ATOM 31 O LIG 1 -5.018 -2.563 4.811 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -4.410 -2.191 6.043 0.00 0.00 +0.277 C ENDBRANCH 27 31 BRANCH 28 33 ATOM 33 O LIG 1 -6.174 -3.267 2.514 0.00 0.00 -0.503 OA ATOM 34 H LIG 1 -6.374 -3.372 3.465 0.00 0.00 +0.292 HD ENDBRANCH 28 33 ENDBRANCH 24 25 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 18