REMARK Name = BDB045280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.731 0.967 -0.651 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.238 0.352 -1.803 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.528 2.151 -0.372 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.614 -0.443 1.293 0.00 0.00 +0.163 A ATOM 5 C LIG 1 2.943 -1.154 2.298 0.00 0.00 +0.162 A ATOM 6 C LIG 1 1.551 -1.117 2.363 0.00 0.00 +0.050 A ATOM 7 C LIG 1 0.826 -0.434 1.384 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.502 0.201 0.336 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.897 0.229 0.301 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 3.581 -1.866 3.279 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 4.361 -2.931 2.735 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.980 -0.386 1.219 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.500 0.512 2.207 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.962 0.818 1.889 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.129 1.827 0.750 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.259 0.370 -1.127 0.00 0.00 +0.193 C ATOM 17 O LIG 1 6.552 1.422 -0.488 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.488 -1.033 -2.277 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.903 -1.204 -2.827 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.123 -2.144 -1.297 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.586 1.186 -2.689 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -2.092 1.033 -2.390 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -2.628 2.154 -1.472 0.00 0.00 +0.099 C ATOM 24 C LIG 1 -3.694 2.872 -2.317 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.329 2.609 -3.715 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -2.529 3.192 -3.963 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.911 1.205 -3.680 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -3.207 1.768 -0.140 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -2.388 2.252 0.996 0.00 0.00 +0.131 C BRANCH 28 30 ATOM 30 S LIG 1 -3.948 0.249 0.062 0.00 0.00 +0.036 S ATOM 31 O LIG 1 -2.932 -0.640 0.587 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -4.655 -0.056 -1.164 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -5.171 0.595 1.338 0.00 0.00 +0.220 C BRANCH 33 34 ATOM 34 C LIG 1 -5.935 -0.666 1.649 0.00 0.00 -0.025 A ATOM 35 C LIG 1 -7.083 -1.005 0.918 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.784 -2.175 1.205 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.345 -3.020 2.222 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.203 -2.697 2.951 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.500 -1.527 2.666 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14