REMARK Name = BDB015822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 -0.656 2.037 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.126 -0.752 0.520 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.520 -1.051 1.718 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.052 -1.526 2.438 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.546 -0.210 -0.421 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.607 -1.180 0.431 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -3.876 0.929 0.267 0.00 0.00 +0.218 C ATOM 8 N LIG 1 -3.291 -0.157 -0.356 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -2.881 0.027 -1.265 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.049 0.992 1.482 0.00 0.00 -0.275 OA BRANCH 7 11 ATOM 11 C LIG 1 -4.306 2.037 -0.681 0.00 0.00 +0.134 C BRANCH 11 13 ATOM 12 C LIG 1 -6.631 1.318 -1.393 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -5.803 2.220 -0.709 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -6.395 3.281 -0.006 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -7.780 3.453 -0.015 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -8.589 2.570 -0.727 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -8.016 1.503 -1.419 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 -6.511 -0.983 -1.651 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -6.039 0.293 -2.086 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 20 ATOM 20 C LIG 1 -2.806 -2.586 -0.178 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -2.187 -2.753 -1.569 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -2.294 -3.686 0.754 0.00 0.00 +0.009 C ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.542 -1.787 2.853 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 O LIG 1 1.295 -3.063 2.249 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 1.888 -3.154 1.471 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 3.050 -1.622 3.127 0.00 0.00 +0.042 C BRANCH 26 27 ATOM 27 C LIG 1 3.915 -1.049 1.998 0.00 0.00 +0.098 C BRANCH 27 28 ATOM 28 C LIG 1 3.948 -1.879 0.731 0.00 0.00 +0.213 C ATOM 29 N LIG 1 4.721 -1.314 -0.257 0.00 0.00 -0.315 N ATOM 30 H LIG 1 5.394 -0.608 0.016 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 3.328 -2.927 0.597 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 4.978 -2.013 -1.505 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 C LIG 1 5.369 -1.062 -2.641 0.00 0.00 +0.054 C BRANCH 33 34 ATOM 34 C LIG 1 6.633 -0.282 -2.358 0.00 0.00 -0.046 A ATOM 35 C LIG 1 7.879 -0.923 -2.346 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.041 -0.204 -2.061 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.968 1.161 -1.787 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.735 1.809 -1.803 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.572 1.092 -2.087 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 0.876 0.671 2.832 0.00 0.00 +0.060 C BRANCH 40 41 ATOM 41 C LIG 1 0.368 1.877 2.077 0.00 0.00 -0.046 A ATOM 42 C LIG 1 -0.909 2.391 2.335 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -1.377 3.509 1.643 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.577 4.122 0.683 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.691 3.614 0.411 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.163 2.497 1.104 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 17