REMARK Name = BDB016042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 -1.253 0.166 0.00 0.00 +0.133 A ATOM 2 C LIG 1 0.013 -2.553 -0.160 0.00 0.00 +0.067 A ATOM 3 C LIG 1 1.361 -2.712 -0.428 0.00 0.00 +0.127 A ATOM 4 N LIG 1 2.266 -1.713 -0.411 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 1.796 -0.493 -0.104 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.507 -0.234 0.182 0.00 0.00 -0.212 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.921 -3.675 -0.168 0.00 0.00 +0.137 A ATOM 8 S LIG 1 -0.844 -4.920 -1.357 0.00 0.00 -0.051 S ATOM 9 C LIG 1 -2.209 -5.634 -0.600 0.00 0.00 +0.099 A ATOM 10 C LIG 1 -2.798 -6.893 -1.122 0.00 0.00 +0.075 C ATOM 11 N LIG 1 -2.653 -4.970 0.445 0.00 0.00 -0.146 NA ATOM 12 N LIG 1 -1.910 -3.836 0.693 0.00 0.00 -0.141 NA ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 C LIG 1 2.749 0.635 -0.083 0.00 0.00 +0.020 A ATOM 14 C LIG 1 4.126 0.440 -0.322 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.046 1.502 -0.305 0.00 0.00 -0.014 A ATOM 16 C LIG 1 4.577 2.794 -0.044 0.00 0.00 +0.008 A ATOM 17 C LIG 1 3.222 3.018 0.196 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.322 1.951 0.176 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 6.454 1.250 -0.564 0.00 0.00 +0.020 A ATOM 20 C LIG 1 7.505 1.997 -0.070 0.00 0.00 +0.116 A ATOM 21 N LIG 1 8.647 1.413 -0.539 0.00 0.00 -0.274 N ATOM 22 C LIG 1 10.003 1.833 -0.288 0.00 0.00 +0.172 C ATOM 23 N LIG 1 8.421 0.332 -1.305 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 7.089 0.233 -1.317 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 5 13 BRANCH 1 25 ATOM 25 N LIG 1 -1.742 -0.966 0.390 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -2.131 -1.706 0.982 0.00 0.00 +0.148 HD BRANCH 25 30 ATOM 27 C LIG 1 -4.570 1.955 0.103 0.00 0.00 +0.073 C ATOM 28 C LIG 1 -4.200 1.603 1.555 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -3.424 0.293 1.628 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -2.075 0.378 0.878 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -2.132 1.379 -0.295 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.525 1.462 -0.910 0.00 0.00 +0.024 C BRANCH 27 35 ATOM 33 C LIG 1 -8.298 1.303 -0.215 0.00 0.00 +0.109 C ATOM 34 C LIG 1 -7.044 2.062 0.129 0.00 0.00 +0.210 C ATOM 35 N LIG 1 -5.883 1.423 -0.247 0.00 0.00 -0.313 N ATOM 36 H LIG 1 -5.942 0.448 -0.510 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -7.076 3.143 0.707 0.00 0.00 -0.276 OA ENDBRANCH 27 35 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 6