REMARK Name = BDB022584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.567 1.213 -1.306 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.132 -0.026 -0.780 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.183 -0.456 -0.994 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.106 0.326 -1.713 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.664 1.558 -2.217 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.650 1.995 -2.018 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.048 3.895 0.083 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.908 3.847 -0.827 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.015 2.679 -1.734 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.647 2.143 -2.212 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.884 1.643 -1.053 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.011 2.450 0.183 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.621 3.844 -0.093 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.497 -0.132 -1.915 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.139 -0.044 -3.160 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.492 0.458 -4.225 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.451 -0.476 -3.345 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.161 -1.015 -2.275 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.563 -1.118 -1.012 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.236 -0.680 -0.848 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.321 -1.721 0.154 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.607 -1.056 0.411 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.443 -1.888 1.304 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.508 -1.054 2.029 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.936 -0.083 2.916 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.646 0.378 2.489 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.451 0.308 0.966 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.096 -0.782 -0.071 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.025 -0.350 -0.078 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.927 -1.971 0.603 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -0.868 -2.577 0.742 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.143 -2.559 1.226 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.402 -1.924 1.194 0.00 0.00 +0.101 A ATOM 34 C LIG 1 -5.496 -2.547 1.797 0.00 0.00 +0.069 A ATOM 35 N LIG 1 -6.546 -1.690 1.587 0.00 0.00 -0.344 N ATOM 36 H LIG 1 -7.500 -1.831 1.889 0.00 0.00 +0.167 HD ATOM 37 C LIG 1 -6.077 -0.612 0.892 0.00 0.00 +0.197 A ATOM 38 C LIG 1 -5.415 -3.781 2.445 0.00 0.00 +0.066 A ATOM 39 C LIG 1 -4.160 -4.388 2.468 0.00 0.00 +0.126 A ATOM 40 F LIG 1 -4.029 -5.573 3.078 0.00 0.00 -0.205 F ATOM 41 N LIG 1 -4.793 -0.720 0.643 0.00 0.00 -0.235 NA ATOM 42 C LIG 1 -3.045 -3.804 1.878 0.00 0.00 +0.053 A ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6