REMARK Name = BDB022642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.251 -1.706 -0.760 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.887 -1.462 -0.533 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.062 -2.498 -0.606 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.384 -3.787 -0.894 0.00 0.00 +0.128 A ATOM 5 F LIG 1 -0.485 -4.805 -0.949 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.732 -4.047 -1.114 0.00 0.00 +0.040 A ATOM 7 C LIG 1 2.664 -3.008 -1.050 0.00 0.00 +0.026 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 4.496 -0.588 -0.864 0.00 0.00 +0.220 C ATOM 9 N LIG 1 3.122 -0.601 -0.675 0.00 0.00 -0.285 N ATOM 10 H LIG 1 2.686 0.294 -0.481 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 5.191 -1.559 -1.143 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 7.515 1.644 0.984 0.00 0.00 +0.073 C ATOM 13 C LIG 1 6.279 0.934 1.569 0.00 0.00 +0.023 C ATOM 14 C LIG 1 5.006 1.262 0.796 0.00 0.00 +0.014 C ATOM 15 C LIG 1 5.098 0.815 -0.677 0.00 0.00 +0.075 C ATOM 16 C LIG 1 6.539 0.890 -1.226 0.00 0.00 +0.014 C ATOM 17 C LIG 1 7.363 1.959 -0.512 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 9.323 0.823 2.451 0.00 0.00 +0.237 C ATOM 19 N LIG 1 8.708 0.842 1.220 0.00 0.00 -0.309 N ATOM 20 H LIG 1 8.925 0.109 0.556 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.000 1.529 3.399 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 11.108 -0.339 3.666 0.00 0.00 +0.013 C ATOM 23 C LIG 1 10.428 -0.168 2.526 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 1 9 BRANCH 3 24 ATOM 24 C LIG 1 -1.521 -2.234 -0.346 0.00 0.00 +0.142 C BRANCH 24 25 ATOM 25 N LIG 1 -2.033 -1.258 -1.277 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -1.392 -0.824 -1.940 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.277 -0.683 -1.171 0.00 0.00 +0.221 A ATOM 28 N LIG 1 -3.567 0.395 -2.015 0.00 0.00 -0.183 N ATOM 29 C LIG 1 -4.774 1.025 -1.965 0.00 0.00 +0.166 A ATOM 30 C LIG 1 -4.711 2.029 -2.913 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.399 1.913 -3.451 0.00 0.00 +0.141 A ATOM 32 N LIG 1 -5.720 0.599 -1.089 0.00 0.00 -0.195 NA ATOM 33 C LIG 1 -5.412 -0.419 -0.320 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -2.687 0.924 -2.898 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -4.194 -1.070 -0.331 0.00 0.00 -0.181 NA BRANCH 30 36 ATOM 36 C LIG 1 -5.782 3.015 -3.270 0.00 0.00 +0.018 C ATOM 37 C LIG 1 -5.389 4.438 -2.865 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -6.138 2.958 -4.758 0.00 0.00 +0.012 C ENDBRANCH 30 36 BRANCH 33 39 ATOM 39 N LIG 1 -6.376 -0.839 0.550 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -7.144 -0.181 0.610 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 C LIG 1 -6.117 -1.657 1.722 0.00 0.00 +0.077 C ATOM 42 C LIG 1 -5.487 -0.802 2.828 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -5.772 -1.417 4.188 0.00 0.00 +0.161 C ATOM 44 O LIG 1 -7.167 -1.502 4.483 0.00 0.00 -0.380 OA ATOM 45 C LIG 1 -8.033 -1.557 3.348 0.00 0.00 +0.161 C ATOM 46 C LIG 1 -7.419 -2.324 2.187 0.00 0.00 +0.050 C ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10