REMARK Name = BDB020823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.441 -0.542 -0.007 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -0.894 0.789 -0.240 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -2.217 0.956 -0.570 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -2.392 2.304 -0.704 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -1.251 2.924 -0.508 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -3.123 -0.105 -0.705 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.702 -1.323 -0.496 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.304 1.968 -0.213 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -1.375 -1.508 -0.162 0.00 0.00 +0.126 A ENDROOT BRANCH 1 15 ATOM 10 O LIG 1 5.245 -2.024 2.558 0.00 0.00 -0.253 OA ATOM 11 C LIG 1 4.942 -1.319 1.599 0.00 0.00 +0.303 C ATOM 12 N LIG 1 3.659 -1.263 1.076 0.00 0.00 -0.282 N ATOM 13 C LIG 1 3.375 -0.927 -0.321 0.00 0.00 +0.114 C ATOM 14 C LIG 1 2.035 -0.203 -0.456 0.00 0.00 +0.054 C ATOM 15 C LIG 1 0.943 -0.880 0.341 0.00 0.00 -0.036 C ATOM 16 C LIG 1 1.266 -1.738 1.329 0.00 0.00 -0.004 C ATOM 17 C LIG 1 2.665 -2.092 1.742 0.00 0.00 +0.137 C ATOM 18 N LIG 1 5.852 -0.514 0.967 0.00 0.00 -0.295 N ATOM 19 H LIG 1 5.466 0.363 0.653 0.00 0.00 +0.151 HD BRANCH 18 20 ATOM 20 C LIG 1 7.202 -0.440 1.474 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 8.051 0.438 0.594 0.00 0.00 -0.030 A ATOM 22 C LIG 1 8.301 1.772 0.944 0.00 0.00 +0.005 A ATOM 23 C LIG 1 9.068 2.590 0.112 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.587 2.084 -1.079 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.337 0.761 -1.441 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.569 -0.057 -0.611 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 1 15 BRANCH 6 27 ATOM 27 N LIG 1 -4.431 0.170 -1.048 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -4.613 1.028 -1.556 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 -5.348 -0.899 -1.409 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -6.747 -0.356 -1.458 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -7.455 -0.021 -0.307 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -7.038 -0.061 1.117 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -8.400 0.151 1.778 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -9.284 0.806 0.838 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -8.736 0.510 -0.383 0.00 0.00 +0.124 A ATOM 36 C LIG 1 -9.370 0.736 -1.588 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -8.683 0.402 -2.755 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -7.390 -0.135 -2.682 0.00 0.00 +0.129 A ATOM 39 F LIG 1 -6.754 -0.422 -3.827 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 6