REMARK Name = BDB004273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.221 -2.264 -0.824 0.00 0.00 +0.078 C ATOM 2 C LIG 1 1.937 -3.103 -0.761 0.00 0.00 +0.028 C ATOM 3 C LIG 1 0.871 -2.430 0.107 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.482 -1.081 -0.360 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.425 -0.516 -1.323 0.00 0.00 +0.085 C ATOM 6 C LIG 1 2.883 -0.772 -0.924 0.00 0.00 +0.028 C ENDROOT BRANCH 1 16 ATOM 7 N LIG 1 11.971 -0.629 0.471 0.00 0.00 -0.222 N ATOM 8 C LIG 1 11.114 -0.249 -0.526 0.00 0.00 +0.255 C ATOM 9 O LIG 1 11.346 0.399 -1.529 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 9.791 -0.754 -0.166 0.00 0.00 +0.050 A ATOM 11 C LIG 1 9.907 -1.360 1.081 0.00 0.00 +0.050 A ATOM 12 C LIG 1 8.832 -1.934 1.734 0.00 0.00 +0.019 A ATOM 13 C LIG 1 7.624 -1.880 1.051 0.00 0.00 -0.025 A ATOM 14 C LIG 1 6.298 -2.418 1.486 0.00 0.00 +0.143 C ATOM 15 N LIG 1 5.407 -2.091 0.374 0.00 0.00 -0.293 N ATOM 16 C LIG 1 4.114 -2.564 0.388 0.00 0.00 +0.219 C ATOM 17 O LIG 1 3.703 -3.225 1.344 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 6.093 -1.388 -0.710 0.00 0.00 +0.143 C ATOM 19 C LIG 1 7.506 -1.274 -0.223 0.00 0.00 -0.025 A ATOM 20 C LIG 1 8.594 -0.689 -0.857 0.00 0.00 +0.019 A ATOM 21 C LIG 1 11.303 -1.242 1.496 0.00 0.00 +0.255 C ATOM 22 O LIG 1 11.727 -1.598 2.578 0.00 0.00 -0.270 OA BRANCH 7 29 ATOM 23 O LIG 1 14.980 2.338 -2.270 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 14.493 1.587 -1.425 0.00 0.00 +0.219 C ATOM 25 N LIG 1 14.665 0.228 -1.510 0.00 0.00 -0.255 N ATOM 26 H LIG 1 15.123 -0.094 -2.353 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 14.090 -0.748 -0.734 0.00 0.00 +0.240 C ATOM 28 O LIG 1 14.097 -1.923 -1.100 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 13.386 -0.288 0.541 0.00 0.00 +0.171 C ATOM 30 C LIG 1 13.684 1.163 0.910 0.00 0.00 +0.041 C ATOM 31 C LIG 1 13.650 2.101 -0.282 0.00 0.00 +0.098 C ENDBRANCH 7 29 ENDBRANCH 1 16 BRANCH 4 32 ATOM 32 C LIG 1 -0.962 -1.011 -0.716 0.00 0.00 +0.060 C ATOM 33 C LIG 1 -1.786 -1.031 0.585 0.00 0.00 +0.038 C ATOM 34 C LIG 1 -3.283 -0.937 0.306 0.00 0.00 +0.106 C ATOM 35 N LIG 1 -3.625 0.226 -0.522 0.00 0.00 -0.330 N ATOM 36 C LIG 1 -2.509 1.038 -1.010 0.00 0.00 +0.106 C ATOM 37 C LIG 1 -1.426 0.153 -1.624 0.00 0.00 +0.038 C BRANCH 35 38 ATOM 38 C LIG 1 -4.897 0.788 -0.356 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -5.993 0.009 0.051 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -7.272 0.551 0.245 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -7.522 1.903 0.004 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -6.455 2.687 -0.441 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -5.174 2.139 -0.611 0.00 0.00 +0.023 A BRANCH 41 44 ATOM 44 C LIG 1 -8.896 2.528 0.216 0.00 0.00 +0.063 C ATOM 45 C LIG 1 -9.900 2.267 -0.937 0.00 0.00 +0.068 C ATOM 46 C LIG 1 -11.263 2.845 -0.528 0.00 0.00 +0.238 C ATOM 47 O LIG 1 -11.789 2.315 0.689 0.00 0.00 -0.491 OA ATOM 48 C LIG 1 -10.909 2.269 1.736 0.00 0.00 +0.128 A ATOM 49 C LIG 1 -11.493 2.118 2.997 0.00 0.00 +0.091 A ATOM 50 C LIG 1 -10.687 2.084 4.128 0.00 0.00 +0.120 A ATOM 51 C LIG 1 -9.309 2.197 4.016 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -8.725 2.323 2.754 0.00 0.00 +0.011 A ATOM 53 C LIG 1 -9.517 2.335 1.591 0.00 0.00 +0.003 A BRANCH 45 54 ATOM 54 C LIG 1 -10.000 0.844 -1.484 0.00 0.00 -0.040 A ATOM 55 C LIG 1 -10.650 -0.197 -0.803 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -10.706 -1.484 -1.344 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -10.108 -1.754 -2.571 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -9.455 -0.737 -3.261 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -9.396 0.549 -2.720 0.00 0.00 +0.004 A ENDBRANCH 45 54 BRANCH 50 60 ATOM 60 O LIG 1 -11.217 1.954 5.377 0.00 0.00 -0.507 OA ATOM 61 H LIG 1 -12.163 1.753 5.291 0.00 0.00 +0.292 HD ENDBRANCH 50 60 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 32 TORSDOF 7