REMARK Name = BDB007989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.844 -0.428 -1.736 0.00 0.00 +0.063 C ATOM 2 C LIG 1 0.984 -1.479 -2.458 0.00 0.00 +0.027 C ATOM 3 C LIG 1 -0.416 -0.940 -2.737 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -1.165 -0.553 -1.528 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.282 -0.256 -0.379 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.997 0.460 -0.812 0.00 0.00 +0.027 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.953 -1.100 -0.928 0.00 0.00 +0.166 C ATOM 8 O LIG 1 2.765 -2.158 -0.330 0.00 0.00 -0.292 OA BRANCH 7 12 ATOM 9 C LIG 1 6.873 0.664 -0.605 0.00 0.00 +0.121 A ATOM 10 C LIG 1 5.793 1.442 -1.030 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.510 0.895 -1.144 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.296 -0.450 -0.834 0.00 0.00 +0.018 A ATOM 13 C LIG 1 5.377 -1.227 -0.396 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.659 -0.674 -0.284 0.00 0.00 +0.046 A BRANCH 9 15 ATOM 15 O LIG 1 8.060 1.337 -0.538 0.00 0.00 -0.490 OA BRANCH 15 16 ATOM 16 C LIG 1 9.238 0.613 -0.180 0.00 0.00 +0.257 C BRANCH 16 17 ATOM 17 C LIG 1 9.428 0.571 1.334 0.00 0.00 +0.200 C BRANCH 17 19 ATOM 18 C LIG 1 10.845 -0.224 3.039 0.00 0.00 +0.194 C ATOM 19 O LIG 1 10.609 -0.170 1.638 0.00 0.00 -0.380 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 -2.149 -1.607 -1.157 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -3.199 -1.049 -0.188 0.00 0.00 +0.227 C ATOM 22 N LIG 1 -3.584 0.247 -0.489 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -2.875 0.733 -1.034 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -3.695 -1.708 0.718 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.343 1.020 0.479 0.00 0.00 +0.178 C BRANCH 25 26 ATOM 26 C LIG 1 -5.819 0.642 0.518 0.00 0.00 +0.127 A ATOM 27 N LIG 1 -6.337 0.131 -0.641 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -5.716 -0.076 -1.410 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -7.638 -0.253 -0.760 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -8.090 -0.747 -1.786 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -8.464 -0.015 0.435 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -9.905 -0.402 0.387 0.00 0.00 +0.202 C ATOM 33 O LIG 1 -10.521 -0.383 1.686 0.00 0.00 -0.375 OA ATOM 34 C LIG 1 -10.181 0.794 2.421 0.00 0.00 +0.166 C ATOM 35 C LIG 1 -8.688 0.803 2.742 0.00 0.00 +0.084 C ATOM 36 C LIG 1 -7.867 0.529 1.508 0.00 0.00 +0.056 A ATOM 37 N LIG 1 -6.538 0.877 1.570 0.00 0.00 -0.237 NA ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 10