REMARK Name = BDB033303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.969 2.840 0.682 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.789 3.545 0.275 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.529 2.386 -0.724 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.167 2.843 -2.138 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.315 3.220 -2.168 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.223 2.141 -1.737 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.511 0.969 -1.212 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.427 1.304 -0.185 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.037 2.085 -0.530 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.286 2.835 1.493 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.016 3.400 1.442 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.724 4.519 2.146 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.698 5.044 2.903 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.941 4.567 3.033 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.202 3.449 2.329 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.592 1.688 0.807 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.714 0.779 0.164 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.710 1.741 0.004 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.821 2.692 -1.018 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.950 2.697 -1.842 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.955 1.755 -1.644 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.037 1.774 -2.432 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.856 0.797 -0.643 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.279 -1.520 1.024 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -6.653 -0.185 1.273 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.986 0.260 2.370 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.775 -1.948 -0.300 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -5.913 -3.395 -0.758 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -4.986 -3.557 -1.848 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -4.025 -2.492 -1.785 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -4.290 -1.714 -0.512 0.00 0.00 +0.053 C ENDBRANCH 24 27 BRANCH 24 33 ATOM 32 C LIG 1 -4.956 -3.061 2.545 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -6.303 -2.426 2.200 0.00 0.00 +0.071 C ATOM 34 C LIG 1 -7.442 -3.444 2.130 0.00 0.00 +0.028 C ENDBRANCH 24 33 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 35 ATOM 35 C LIG 1 3.259 2.672 -0.823 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 4.486 1.772 -0.525 0.00 0.00 +0.132 C ATOM 37 O LIG 1 4.146 0.759 0.428 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 5.273 -0.011 0.850 0.00 0.00 +0.180 C ATOM 39 C LIG 1 5.979 -0.708 -0.327 0.00 0.00 +0.103 C ATOM 40 C LIG 1 6.313 0.311 -1.423 0.00 0.00 +0.025 C ATOM 41 C LIG 1 5.086 1.142 -1.785 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 N LIG 1 7.256 -1.363 0.080 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 7.909 -0.693 0.483 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 7.105 -2.643 1.159 0.00 0.00 +0.097 S ATOM 45 O LIG 1 6.034 -3.496 0.709 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.129 -2.054 2.475 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 8.553 -3.404 0.886 0.00 0.00 -0.167 NA ATOM 48 C LIG 1 8.782 -4.088 -0.402 0.00 0.00 +0.110 C ATOM 49 C LIG 1 10.239 -3.788 -0.740 0.00 0.00 +0.018 C ATOM 50 C LIG 1 10.880 -3.591 0.621 0.00 0.00 +0.018 C ATOM 51 C LIG 1 9.809 -2.820 1.379 0.00 0.00 +0.110 C ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11