REMARK Name = BDB054588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.427 -5.202 1.500 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.612 -3.789 1.029 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -0.559 -3.068 0.842 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.509 -1.839 0.387 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.796 -1.260 0.100 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.938 -1.981 0.338 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.990 -1.168 -0.023 0.00 0.00 +0.076 A ATOM 8 C LIG 1 2.396 -0.020 -0.520 0.00 0.00 +0.140 A ATOM 9 N LIG 1 1.026 -0.072 -0.423 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.837 -3.280 0.798 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.515 -1.425 0.073 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.479 -0.587 -0.441 0.00 0.00 +0.118 A ATOM 13 N LIG 1 6.680 -1.185 -0.177 0.00 0.00 -0.262 N ATOM 14 N LIG 1 6.562 -2.326 0.532 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 5.240 -2.476 0.666 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 7.991 -0.751 -0.623 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 8.228 0.711 -0.315 0.00 0.00 +0.239 C ATOM 18 N LIG 1 8.568 0.957 1.011 0.00 0.00 -0.283 N ATOM 19 H LIG 1 8.569 0.160 1.644 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 8.112 1.554 -1.205 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.845 2.220 1.590 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.088 2.304 2.963 0.00 0.00 +0.134 A ATOM 23 N LIG 1 9.365 3.454 3.635 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 9.397 4.586 2.901 0.00 0.00 +0.111 A ATOM 25 C LIG 1 9.174 4.616 1.535 0.00 0.00 +0.021 A ATOM 26 C LIG 1 8.893 3.417 0.876 0.00 0.00 +0.026 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 27 ATOM 27 N LIG 1 -1.628 -1.054 0.165 0.00 0.00 -0.290 N ATOM 28 H LIG 1 -1.369 -0.120 -0.149 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 -2.951 -1.311 0.334 0.00 0.00 +0.091 A ATOM 30 S LIG 1 -3.672 -2.803 0.774 0.00 0.00 +0.027 S ATOM 31 N LIG 1 -5.242 -2.277 0.774 0.00 0.00 -0.212 NA ATOM 32 C LIG 1 -5.261 -0.985 0.439 0.00 0.00 +0.066 A ATOM 33 C LIG 1 -3.977 -0.399 0.179 0.00 0.00 +0.057 A BRANCH 32 34 ATOM 34 C LIG 1 -6.581 -0.260 0.408 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 N LIG 1 -6.718 0.559 -0.818 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 -7.735 1.605 -0.610 0.00 0.00 +0.088 C ATOM 37 C LIG 1 -8.289 2.159 -1.931 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -9.223 3.343 -1.686 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -9.008 1.049 -2.714 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -8.434 -0.338 -2.418 0.00 0.00 +0.016 C ATOM 41 C LIG 1 -6.962 -0.264 -2.018 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8