REMARK Name = BDB050519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.398 4.790 0.823 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -4.123 3.544 1.263 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.352 2.481 1.708 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -1.919 2.323 1.401 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -1.784 1.193 0.436 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.699 0.824 -0.382 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -0.983 -0.285 -1.066 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.259 -0.603 -0.745 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -2.763 0.236 0.207 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.091 0.253 0.883 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -4.043 1.236 2.078 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -5.353 3.499 1.227 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 0.466 1.535 -0.432 0.00 0.00 -0.283 N ATOM 14 C LIG 1 1.767 0.978 -0.237 0.00 0.00 +0.039 A ATOM 15 C LIG 1 2.935 1.697 -0.552 0.00 0.00 -0.025 A ATOM 16 C LIG 1 4.201 1.123 -0.331 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.341 -0.155 0.229 0.00 0.00 -0.006 A ATOM 18 C LIG 1 3.192 -0.871 0.594 0.00 0.00 +0.027 A ATOM 19 C LIG 1 2.875 3.066 -1.177 0.00 0.00 +0.038 C ATOM 20 C LIG 1 1.500 3.688 -1.020 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.927 -0.291 0.350 0.00 0.00 +0.033 A ATOM 22 C LIG 1 0.447 2.657 -1.389 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 5.684 -0.668 0.409 0.00 0.00 +0.020 A ATOM 24 C LIG 1 6.173 -1.819 -0.170 0.00 0.00 +0.116 A ATOM 25 N LIG 1 7.474 -1.919 0.228 0.00 0.00 -0.274 N ATOM 26 C LIG 1 8.401 -2.976 -0.094 0.00 0.00 +0.172 C ATOM 27 N LIG 1 7.886 -0.885 0.988 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 6.791 -0.128 1.100 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 3.242 -2.237 1.228 0.00 0.00 +0.372 C ATOM 30 F LIG 1 4.142 -2.342 2.246 0.00 0.00 -0.204 F ATOM 31 F LIG 1 3.545 -3.228 0.343 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -2.818 -1.763 -1.444 0.00 0.00 +0.111 C ATOM 33 C LIG 1 -4.252 -1.626 -1.997 0.00 0.00 +0.049 C ATOM 34 C LIG 1 -5.404 -2.136 -1.144 0.00 0.00 +0.168 C ATOM 35 S LIG 1 -5.114 -3.744 -0.459 0.00 0.00 -0.031 S ATOM 36 O LIG 1 -6.073 -3.951 0.607 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 -4.990 -4.684 -1.554 0.00 0.00 -0.174 OA ATOM 38 C LIG 1 -3.513 -3.539 0.285 0.00 0.00 +0.168 C ATOM 39 C LIG 1 -2.489 -3.090 -0.737 0.00 0.00 +0.049 C ENDBRANCH 8 32 TORSDOF 4