REMARK Name = BDB042077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.758 -0.281 0.207 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.494 -1.611 -0.091 0.00 0.00 +0.248 C ATOM 3 O LIG 1 6.240 -2.564 0.018 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 4.113 -1.671 -0.579 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.615 -0.369 -0.631 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.322 -0.132 -1.068 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.530 -1.233 -1.450 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.072 -2.536 -1.383 0.00 0.00 +0.129 A ATOM 9 F LIG 1 1.328 -3.584 -1.764 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.373 -2.772 -0.949 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.662 0.597 -0.184 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.132 2.986 0.612 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.298 2.085 0.608 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.975 1.425 -0.549 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.411 1.800 -1.381 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.800 0.744 -0.777 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.365 0.624 -1.920 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.109 0.192 0.481 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.144 1.258 1.573 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.589 1.634 1.864 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 0.105 -1.035 -1.918 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.890 -1.279 -0.864 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -2.242 -1.475 -1.399 0.00 0.00 +0.086 C ATOM 24 C LIG 1 -3.081 -0.201 -1.433 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -3.184 0.462 -0.046 0.00 0.00 +0.081 C ATOM 26 C LIG 1 -2.162 -0.129 0.946 0.00 0.00 +0.038 C ATOM 27 C LIG 1 -0.821 -0.305 0.234 0.00 0.00 +0.086 C BRANCH 25 28 ATOM 28 N LIG 1 -4.587 0.511 0.468 0.00 0.00 -0.297 N BRANCH 28 29 ATOM 29 C LIG 1 -5.017 -0.651 1.152 0.00 0.00 +0.034 A ATOM 30 C LIG 1 -4.938 -0.707 2.552 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -5.366 -1.840 3.246 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.888 -2.927 2.548 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.990 -2.879 1.159 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.562 -1.745 0.466 0.00 0.00 +0.023 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.496 1.462 -0.072 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -6.830 1.503 0.385 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -7.762 2.424 -0.109 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.384 3.342 -1.078 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.077 3.337 -1.547 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.148 2.412 -1.048 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6