REMARK Name = BDB039971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.010 -1.496 -0.414 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.597 -0.451 0.290 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.138 0.573 0.762 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.023 -0.781 0.405 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.030 -0.053 1.012 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.328 -0.581 0.985 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.561 -1.826 0.350 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.523 -2.555 -0.261 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.247 -2.001 -0.219 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.961 -2.523 -0.773 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.698 -0.653 -0.760 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.315 -0.600 -0.432 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.385 -1.601 -0.764 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.860 -2.717 -1.457 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.207 -2.826 -1.792 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.104 -1.815 -1.446 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.716 0.572 -0.334 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.694 0.960 1.168 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.539 2.361 0.844 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.168 2.019 -0.517 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.141 0.361 -0.881 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.644 -0.765 -0.282 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -8.617 0.567 1.063 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -8.188 1.543 0.098 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -7.127 1.478 -0.770 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.172 2.541 -1.554 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -8.231 3.323 -1.168 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.828 2.715 -0.172 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 3.775 -3.871 -0.944 0.00 0.00 +0.418 C ATOM 30 F LIG 1 5.057 -4.314 -0.844 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.493 -3.822 -2.275 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.993 -4.867 -0.441 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.476 0.171 1.631 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 6.525 0.502 0.665 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 7.701 1.105 1.339 0.00 0.00 +0.058 C ATOM 36 C LIG 1 8.553 1.608 0.120 0.00 0.00 +0.023 C ATOM 37 C LIG 1 7.312 2.539 -0.035 0.00 0.00 +0.006 C ATOM 38 C LIG 1 7.368 2.628 1.514 0.00 0.00 +0.023 C ATOM 39 C LIG 1 6.162 1.574 -0.273 0.00 0.00 +0.088 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7