REMARK Name = BDB054575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 1.425 -1.986 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.302 0.182 -1.351 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.246 -0.661 -0.784 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 0.865 -1.776 -0.201 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.555 -2.094 -0.171 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -1.465 -1.240 -0.740 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -2.704 -1.812 -0.551 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -2.447 -2.989 0.133 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -1.106 -3.162 0.366 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.020 -0.079 -1.342 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.106 -1.305 -0.978 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.284 -1.974 -0.735 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -6.284 -1.197 -1.250 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -5.824 -0.076 -1.843 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -4.500 -0.143 -1.664 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -7.699 -1.504 -1.288 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -8.277 -1.680 0.090 0.00 0.00 +0.240 C ATOM 18 N LIG 1 -8.971 -0.715 0.743 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -9.402 -1.055 1.596 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -8.160 -2.775 0.658 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.251 0.634 0.543 0.00 0.00 +0.128 A ATOM 22 N LIG 1 -10.169 1.095 1.417 0.00 0.00 -0.204 NA ATOM 23 C LIG 1 -10.524 2.394 1.330 0.00 0.00 +0.215 A ATOM 24 F LIG 1 -11.445 2.841 2.196 0.00 0.00 -0.184 F ATOM 25 C LIG 1 -10.000 3.279 0.412 0.00 0.00 +0.059 A ATOM 26 C LIG 1 -9.042 2.800 -0.467 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -8.658 1.459 -0.399 0.00 0.00 +0.044 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 1.749 -2.663 0.385 0.00 0.00 -0.290 N ATOM 29 H LIG 1 1.276 -3.468 0.793 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 3.098 -2.616 0.504 0.00 0.00 +0.091 A ATOM 31 S LIG 1 3.980 -3.856 1.303 0.00 0.00 +0.027 S ATOM 32 N LIG 1 5.480 -3.198 1.082 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 5.355 -2.036 0.437 0.00 0.00 +0.066 A ATOM 34 C LIG 1 4.013 -1.679 0.069 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 6.588 -1.230 0.112 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 6.983 -0.342 1.225 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 8.338 0.198 1.028 0.00 0.00 +0.088 C ATOM 38 C LIG 1 8.354 1.650 0.529 0.00 0.00 +0.000 C ATOM 39 C LIG 1 9.779 2.128 0.257 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.653 2.574 1.537 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.545 1.857 2.308 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.972 0.687 1.510 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 8