REMARK Name = BDB056006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.134 -2.278 1.544 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.152 -3.003 2.361 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.552 -3.749 1.785 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.941 -2.356 2.476 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.809 -1.715 0.260 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 4.068 1.119 0.529 0.00 0.00 -0.268 N ATOM 7 C LIG 1 3.020 1.196 1.451 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.951 2.045 2.345 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 1.814 0.279 1.219 0.00 0.00 +0.181 C ATOM 10 N LIG 1 2.090 -1.008 0.528 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 2.947 -0.811 -0.672 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.292 0.035 -1.784 0.00 0.00 +0.029 C ATOM 13 C LIG 1 3.361 -2.172 -1.282 0.00 0.00 +0.029 C ATOM 14 C LIG 1 4.262 -0.140 -0.191 0.00 0.00 +0.135 C BRANCH 6 17 ATOM 15 C LIG 1 5.287 2.555 -1.772 0.00 0.00 +0.045 C ATOM 16 C LIG 1 5.871 2.549 -0.385 0.00 0.00 -0.029 A ATOM 17 C LIG 1 5.251 1.906 0.710 0.00 0.00 +0.042 A ATOM 18 C LIG 1 5.823 2.023 1.986 0.00 0.00 +0.062 A ATOM 19 C LIG 1 7.007 2.730 2.160 0.00 0.00 +0.125 A ATOM 20 F LIG 1 7.551 2.815 3.381 0.00 0.00 -0.205 F ATOM 21 C LIG 1 7.645 3.333 1.088 0.00 0.00 +0.039 A ATOM 22 C LIG 1 7.079 3.243 -0.182 0.00 0.00 +0.008 A ENDBRANCH 6 17 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.054 -3.245 1.264 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 O LIG 1 -1.243 -4.052 2.446 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -0.381 -4.009 2.917 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -2.417 -2.581 1.012 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -2.602 -1.750 -0.272 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 C LIG 1 -4.034 -1.185 -0.291 0.00 0.00 +0.216 C ATOM 29 N LIG 1 -4.265 -0.228 0.677 0.00 0.00 -0.314 N ATOM 30 H LIG 1 -3.530 0.015 1.329 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -4.897 -1.531 -1.088 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.555 0.428 0.832 0.00 0.00 +0.121 C BRANCH 32 33 ATOM 33 C LIG 1 -5.628 1.826 0.183 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -5.402 1.750 -1.336 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -4.595 2.786 0.794 0.00 0.00 +0.024 C BRANCH 33 36 ATOM 36 C LIG 1 -7.022 2.383 0.442 0.00 0.00 +0.312 C ATOM 37 O LIG 1 -7.842 2.735 -0.390 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.321 2.490 1.753 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -8.228 2.865 1.756 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -2.213 -2.507 -1.573 0.00 0.00 -0.005 C ATOM 41 C LIG 1 -2.284 -1.600 -2.807 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -2.981 -3.809 -1.818 0.00 0.00 +0.008 C ENDBRANCH 27 40 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 14