REMARK Name = BDB041213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.464 -1.010 -0.663 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.156 -1.715 -1.052 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.795 -1.420 -0.699 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.247 -2.416 -1.554 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.577 -2.791 -1.577 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.683 -3.817 -2.542 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.413 -4.003 -3.044 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.515 -2.226 -0.789 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -4.026 -1.253 0.010 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.528 -3.156 -2.447 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.732 -0.853 0.098 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.992 -0.598 0.914 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.018 0.810 1.113 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -5.945 1.331 2.042 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.846 0.517 2.728 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.840 -0.852 2.507 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.924 -1.401 1.612 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -4.088 1.765 0.382 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -4.171 1.888 -1.124 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.622 3.025 -0.263 0.00 0.00 +0.009 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.030 -0.444 0.601 0.00 0.00 +0.138 C BRANCH 21 25 ATOM 22 C LIG 1 4.218 0.427 0.336 0.00 0.00 +0.066 A ATOM 23 C LIG 1 3.284 1.197 -0.363 0.00 0.00 +0.028 A ATOM 24 C LIG 1 1.915 0.915 -0.268 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.449 -0.144 0.521 0.00 0.00 -0.030 A ATOM 26 C LIG 1 2.380 -0.931 1.204 0.00 0.00 +0.007 A ATOM 27 C LIG 1 3.748 -0.651 1.111 0.00 0.00 +0.028 A BRANCH 22 30 ATOM 28 C LIG 1 5.819 3.026 -0.731 0.00 0.00 +0.066 C ATOM 29 C LIG 1 6.361 1.741 -0.223 0.00 0.00 +0.042 A ATOM 30 N LIG 1 5.629 0.666 0.278 0.00 0.00 -0.236 N ATOM 31 N LIG 1 6.467 -0.282 0.789 0.00 0.00 -0.162 NA ATOM 32 C LIG 1 7.715 0.134 0.525 0.00 0.00 +0.166 A ATOM 33 C LIG 1 7.692 1.392 -0.108 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 8.935 -0.665 0.897 0.00 0.00 +0.436 C ATOM 35 F LIG 1 10.085 -0.028 0.535 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.967 -1.881 0.291 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.027 -0.883 2.236 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7