REMARK Name = BDB039681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.678 -2.344 -0.977 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 -0.125 -1.370 -1.929 0.00 0.00 +0.077 C ATOM 3 C LIG 1 1.113 -0.574 -1.396 0.00 0.00 +0.091 C ATOM 4 C LIG 1 1.810 -0.941 -2.736 0.00 0.00 +0.025 C ATOM 5 N LIG 1 1.804 -1.108 -0.232 0.00 0.00 -0.323 N ATOM 6 C LIG 1 0.993 -1.851 0.753 0.00 0.00 +0.121 C ATOM 7 C LIG 1 0.838 -2.128 -2.871 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.503 -1.871 0.394 0.00 0.00 +0.104 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.081 -0.681 0.203 0.00 0.00 +0.048 A ATOM 10 C LIG 1 3.733 0.424 -0.359 0.00 0.00 +0.134 A ATOM 11 N LIG 1 4.960 0.893 -0.006 0.00 0.00 -0.250 NA ATOM 12 C LIG 1 5.604 0.213 0.972 0.00 0.00 +0.108 A ATOM 13 C LIG 1 5.067 -0.902 1.595 0.00 0.00 +0.033 A ATOM 14 C LIG 1 3.802 -1.348 1.202 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 C LIG 1 6.912 0.735 1.328 0.00 0.00 +0.180 A ATOM 16 N LIG 1 7.469 1.827 0.717 0.00 0.00 -0.324 N ATOM 17 H LIG 1 7.029 2.358 -0.021 0.00 0.00 +0.169 HD ATOM 18 C LIG 1 8.688 2.027 1.299 0.00 0.00 +0.128 A ATOM 19 C LIG 1 9.603 3.118 0.911 0.00 0.00 +0.088 C ATOM 20 N LIG 1 8.873 1.107 2.221 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 7.760 0.295 2.240 0.00 0.00 -0.128 NA ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 22 ATOM 22 C LIG 1 -2.036 -2.772 -1.325 0.00 0.00 +0.121 C BRANCH 22 32 ATOM 23 C LIG 1 -6.845 1.365 0.186 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -6.481 0.597 1.422 0.00 0.00 +0.252 A ATOM 25 O LIG 1 -7.051 0.780 2.493 0.00 0.00 -0.268 OA ATOM 26 N LIG 1 -5.475 -0.329 1.308 0.00 0.00 -0.321 N ATOM 27 H LIG 1 -5.244 -0.835 2.152 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -4.802 -0.585 0.109 0.00 0.00 +0.068 A ATOM 29 C LIG 1 -5.148 0.115 -1.044 0.00 0.00 +0.088 A ATOM 30 N LIG 1 -4.556 -0.076 -2.241 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 -3.573 -1.006 -2.281 0.00 0.00 +0.116 A ATOM 32 C LIG 1 -3.142 -1.753 -1.184 0.00 0.00 -0.013 A ATOM 33 C LIG 1 -3.789 -1.534 0.039 0.00 0.00 +0.034 A ATOM 34 C LIG 1 -6.210 1.111 -0.972 0.00 0.00 +0.038 A BRANCH 23 36 ATOM 35 C LIG 1 -7.492 3.668 0.955 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -7.955 2.373 0.304 0.00 0.00 +0.037 C ENDBRANCH 23 36 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 5