REMARK Name = BDB004247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.463 -0.591 0.915 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.319 -0.791 1.941 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.674 -0.199 0.893 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.344 -1.251 -0.007 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.722 -1.616 0.542 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.588 -0.434 0.559 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.951 0.882 0.680 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.682 0.773 1.525 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.571 0.479 0.235 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.970 -0.564 0.603 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.823 0.484 0.226 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.219 0.367 0.280 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.824 -0.817 0.714 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.989 -1.880 1.073 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.594 -1.750 1.016 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.339 -0.979 0.784 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.982 -1.364 -0.575 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.503 -1.429 -0.377 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -12.098 -0.227 0.119 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.429 0.405 1.130 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.150 1.405 1.784 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.570 2.102 2.836 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.279 1.809 3.253 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.557 0.813 2.593 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.108 0.121 1.496 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.558 -0.549 -1.797 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.542 -1.056 -2.629 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.104 -0.348 -3.750 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.676 0.880 -4.065 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.681 1.400 -3.254 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.116 0.693 -2.129 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.311 3.070 3.447 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.780 3.464 4.157 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.788 -0.129 1.520 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 6.591 -0.695 0.133 0.00 0.00 -0.325 N ATOM 36 C LIG 1 6.119 -0.048 1.379 0.00 0.00 +0.120 C ATOM 37 C LIG 1 4.948 0.925 1.116 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.753 0.298 0.493 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 4.158 -0.833 -0.383 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.588 -0.711 -0.960 0.00 0.00 +0.120 C BRANCH 35 45 ATOM 41 C LIG 1 10.525 0.167 -1.282 0.00 0.00 +0.031 A ATOM 42 C LIG 1 9.772 1.163 -0.661 0.00 0.00 +0.063 A ATOM 43 C LIG 1 8.480 0.900 -0.190 0.00 0.00 +0.146 A ATOM 44 F LIG 1 7.815 1.916 0.385 0.00 0.00 -0.203 F ATOM 45 C LIG 1 7.873 -0.356 -0.335 0.00 0.00 +0.066 A ATOM 46 C LIG 1 8.608 -1.331 -1.019 0.00 0.00 +0.028 A ATOM 47 C LIG 1 9.902 -1.071 -1.491 0.00 0.00 +0.025 A BRANCH 41 48 ATOM 48 N LIG 1 11.802 0.362 -1.823 0.00 0.00 -0.333 N ATOM 49 H LIG 1 12.299 -0.524 -1.881 0.00 0.00 +0.147 HD BRANCH 48 56 ATOM 50 O LIG 1 16.278 -0.251 -0.387 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 15.181 0.193 -0.715 0.00 0.00 +0.219 C ATOM 52 N LIG 1 14.216 0.449 0.224 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.524 0.338 1.181 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 13.138 1.286 0.063 0.00 0.00 +0.239 C ATOM 55 O LIG 1 12.618 1.830 1.034 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 12.645 1.486 -1.376 0.00 0.00 +0.158 C ATOM 57 C LIG 1 13.858 1.623 -2.299 0.00 0.00 +0.041 C ATOM 58 C LIG 1 14.816 0.449 -2.156 0.00 0.00 +0.098 C ENDBRANCH 48 56 ENDBRANCH 41 48 ENDBRANCH 35 45 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9