REMARK Name = BDB019441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.123 -1.132 1.070 0.00 0.00 +0.092 C ATOM 2 N LIG 1 -1.574 -1.337 1.204 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -2.463 -0.525 0.519 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.031 0.428 -0.138 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.877 -2.210 2.332 0.00 0.00 +0.139 C ATOM 6 C LIG 1 -0.624 -2.129 3.202 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.493 -2.011 2.174 0.00 0.00 +0.056 C ENDROOT BRANCH 6 8 ATOM 8 O LIG 1 -0.659 -0.969 4.032 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -0.852 -0.198 3.469 0.00 0.00 +0.210 HD ENDBRANCH 6 8 BRANCH 1 10 ATOM 10 C LIG 1 0.416 -1.494 -0.337 0.00 0.00 +0.103 C BRANCH 10 11 ATOM 11 N LIG 1 1.868 -1.357 -0.503 0.00 0.00 -0.310 NA ATOM 12 H LIG 1 2.369 -1.745 0.293 0.00 0.00 +0.122 HD BRANCH 11 13 ATOM 13 C LIG 1 2.269 0.036 -0.696 0.00 0.00 +0.116 C BRANCH 13 17 ATOM 14 C LIG 1 6.585 0.340 -0.960 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.857 -0.339 -1.944 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.465 -0.433 -1.858 0.00 0.00 +0.005 A ATOM 17 C LIG 1 3.774 0.149 -0.786 0.00 0.00 -0.034 A ATOM 18 C LIG 1 4.503 0.829 0.197 0.00 0.00 +0.005 A ATOM 19 C LIG 1 5.895 0.926 0.110 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 8.407 2.995 -1.200 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.850 1.577 -1.132 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.040 0.453 -1.044 0.00 0.00 +0.042 A ATOM 23 S LIG 1 9.019 -0.961 -1.013 0.00 0.00 -0.075 S ATOM 24 C LIG 1 10.417 0.021 -1.108 0.00 0.00 +0.156 A ATOM 25 N LIG 1 10.214 1.318 -1.164 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 3 26 ATOM 26 C LIG 1 -3.992 -0.831 0.614 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 -4.742 0.363 0.179 0.00 0.00 -0.281 N ATOM 28 C LIG 1 -4.957 0.719 -1.149 0.00 0.00 +0.248 C ATOM 29 O LIG 1 -4.785 0.060 -2.156 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -5.463 2.096 -1.144 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -5.458 2.556 0.171 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.886 3.839 0.463 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.321 4.646 -0.596 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.320 4.167 -1.920 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.883 2.873 -2.206 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.926 1.497 1.073 0.00 0.00 +0.144 C ENDBRANCH 26 27 BRANCH 26 37 ATOM 37 C LIG 1 -4.487 -2.127 -0.094 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -3.484 -2.749 -1.069 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -4.971 -3.179 0.910 0.00 0.00 +0.009 C ENDBRANCH 26 37 ENDBRANCH 3 26 TORSDOF 9