REMARK Name = BDB031181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.170 -0.934 -0.561 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.147 -0.112 -0.983 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.109 -0.592 -1.893 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -0.512 0.684 -2.482 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.636 1.692 -1.343 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.970 1.306 -0.694 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.212 -2.116 -0.919 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.114 -1.400 -1.111 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -0.410 -2.671 -0.679 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -1.306 -3.130 -0.816 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.669 -3.143 0.007 0.00 0.00 +0.117 A ATOM 12 C LIG 1 1.614 -2.133 -0.022 0.00 0.00 +0.143 A ATOM 13 N LIG 1 1.098 -1.052 -0.723 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 2.952 -2.218 0.590 0.00 0.00 +0.266 C ATOM 15 N LIG 1 3.792 -1.116 0.519 0.00 0.00 -0.296 N ATOM 16 C LIG 1 5.154 -1.187 1.021 0.00 0.00 +0.116 C ATOM 17 C LIG 1 5.843 0.051 0.435 0.00 0.00 +0.038 C ATOM 18 C LIG 1 4.691 1.060 0.358 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.504 0.193 -0.047 0.00 0.00 +0.109 C ATOM 20 O LIG 1 3.322 -3.253 1.147 0.00 0.00 -0.268 OA BRANCH 17 21 ATOM 21 C LIG 1 7.051 0.534 1.199 0.00 0.00 -0.043 A ATOM 22 C LIG 1 8.292 0.625 0.549 0.00 0.00 +0.004 A ATOM 23 C LIG 1 9.426 1.068 1.232 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.337 1.428 2.574 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.113 1.345 3.234 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.978 0.901 2.551 0.00 0.00 +0.004 A ENDBRANCH 17 21 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 -0.644 3.013 -1.859 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.673 3.626 -1.104 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -4.257 -0.328 0.344 0.00 0.00 +0.146 C BRANCH 29 33 ATOM 30 C LIG 1 -6.764 0.969 -2.008 0.00 0.00 +0.255 A ATOM 31 N LIG 1 -6.462 2.050 -1.285 0.00 0.00 -0.040 NA ATOM 32 O LIG 1 -5.516 1.617 -0.368 0.00 0.00 -0.355 OA ATOM 33 C LIG 1 -5.267 0.291 -0.566 0.00 0.00 +0.153 A ATOM 34 C LIG 1 -6.047 -0.166 -1.603 0.00 0.00 +0.115 A BRANCH 30 36 ATOM 35 C LIG 1 -8.257 2.285 -3.223 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -7.667 1.007 -3.013 0.00 0.00 -0.478 OA ENDBRANCH 30 36 ENDBRANCH 29 33 BRANCH 29 37 ATOM 37 C LIG 1 -4.893 -1.393 1.277 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -6.038 -0.809 2.119 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -3.844 -1.983 2.231 0.00 0.00 +0.008 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 8