REMARK Name = BDB042133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.932 -0.271 2.010 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.205 0.312 1.483 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -1.345 0.588 2.341 0.00 0.00 +0.113 C ATOM 4 C LIG 1 -2.246 1.544 1.555 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.796 1.375 0.107 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -2.756 0.321 -0.423 0.00 0.00 +0.090 C ATOM 7 N LIG 1 -4.029 0.777 0.153 0.00 0.00 -0.291 NA ATOM 8 C LIG 1 -3.720 1.139 1.552 0.00 0.00 +0.090 C ATOM 9 C LIG 1 -0.345 0.943 0.180 0.00 0.00 +0.113 C ATOM 10 O LIG 1 1.041 -0.608 3.186 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 17 ATOM 11 N LIG 1 6.410 -0.086 -0.480 0.00 0.00 -0.282 N ATOM 12 C LIG 1 5.574 -0.959 -1.158 0.00 0.00 +0.248 C ATOM 13 O LIG 1 5.844 -1.668 -2.108 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 4.271 -0.906 -0.487 0.00 0.00 +0.042 A ATOM 15 C LIG 1 4.381 -0.043 0.604 0.00 0.00 -0.017 A ATOM 16 C LIG 1 3.293 0.180 1.429 0.00 0.00 +0.019 A ATOM 17 C LIG 1 2.092 -0.477 1.120 0.00 0.00 +0.037 A ATOM 18 C LIG 1 2.000 -1.368 0.029 0.00 0.00 +0.014 A ATOM 19 C LIG 1 3.106 -1.585 -0.796 0.00 0.00 +0.014 A ATOM 20 C LIG 1 5.767 0.508 0.686 0.00 0.00 +0.144 C BRANCH 11 27 ATOM 21 O LIG 1 11.853 0.446 0.166 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 10.676 0.290 -0.142 0.00 0.00 +0.219 C ATOM 23 N LIG 1 9.852 1.366 -0.354 0.00 0.00 -0.255 N ATOM 24 H LIG 1 10.269 2.271 -0.178 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 8.482 1.358 -0.479 0.00 0.00 +0.240 C ATOM 26 O LIG 1 7.853 2.412 -0.410 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 7.844 -0.015 -0.745 0.00 0.00 +0.163 C ATOM 28 C LIG 1 8.597 -1.088 0.044 0.00 0.00 +0.041 C ATOM 29 C LIG 1 10.067 -1.076 -0.346 0.00 0.00 +0.098 C ENDBRANCH 11 27 ENDBRANCH 1 17 BRANCH 7 30 ATOM 30 C LIG 1 -5.110 -0.240 0.048 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.382 -0.680 -1.395 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.542 0.253 -2.434 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.802 -0.168 -3.740 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.911 -1.527 -4.025 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.762 -2.466 -3.006 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.502 -2.046 -1.700 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -6.417 0.197 0.722 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -7.126 -0.711 1.526 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -8.326 -0.339 2.136 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.836 0.944 1.948 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.151 1.855 1.148 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.952 1.484 0.537 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 7 30 TORSDOF 5