REMARK Name = BDB058227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.966 0.965 0.261 0.00 0.00 +0.000 NA ATOM 2 C LIG 1 -3.301 1.300 -1.137 0.00 0.00 +0.000 C ENDROOT BRANCH 1 34 ATOM 3 C LIG 1 -4.781 1.461 1.929 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -6.141 0.911 2.541 0.00 0.00 +0.000 C ATOM 5 N LIG 1 -7.354 1.474 1.855 0.00 0.00 +0.000 N ATOM 6 C LIG 1 -8.305 0.809 1.125 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -9.386 1.625 0.809 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -10.479 1.147 0.065 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -11.708 1.882 -0.383 0.00 0.00 +0.000 C ATOM 10 N LIG 1 -12.449 0.874 -1.137 0.00 0.00 +0.000 N ATOM 11 H LIG 1 -13.363 1.027 -1.617 0.00 0.00 +0.000 HD ATOM 12 C LIG 1 -11.710 -0.339 -1.137 0.00 0.00 +0.000 C ATOM 13 O LIG 1 -12.107 -1.382 -1.713 0.00 0.00 +0.000 OA ATOM 14 C LIG 1 -10.480 -0.172 -0.386 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.375 -1.007 -0.108 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -9.001 -2.291 -0.491 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.727 -2.490 0.019 0.00 0.00 +0.000 A ATOM 18 N LIG 1 -7.303 -1.406 0.711 0.00 0.00 +0.000 N ATOM 19 C LIG 1 -6.000 -1.160 1.305 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.088 -0.425 0.312 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.017 -3.670 -0.237 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.636 -4.663 -1.011 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.934 -4.468 -1.518 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.628 -3.272 -1.266 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.101 2.858 1.333 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.821 4.053 1.301 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.260 5.178 1.919 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.006 5.092 2.545 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.302 3.877 2.570 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.302 -0.511 0.639 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.867 2.746 1.955 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.204 1.265 4.048 0.00 0.00 +0.000 C ATOM 33 O LIG 1 -6.170 -0.515 2.554 0.00 0.00 +0.000 OA ATOM 34 C LIG 1 -4.052 0.377 1.099 0.00 0.00 +0.000 C BRANCH 3 36 ATOM 35 C LIG 1 -4.108 3.643 1.381 0.00 0.00 +0.000 C ATOM 36 O LIG 1 -5.033 2.603 1.119 0.00 0.00 +0.000 OA ENDBRANCH 3 36 ENDBRANCH 1 34 BRANCH 1 37 ATOM 37 C LIG 1 -1.650 0.302 0.401 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 -1.619 -1.139 -0.144 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 O LIG 1 -0.339 -1.709 0.058 0.00 0.00 +0.000 OA BRANCH 39 40 ATOM 40 C LIG 1 0.544 -1.400 -1.007 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 0.784 -2.647 -1.859 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 O LIG 1 1.568 -2.328 -2.995 0.00 0.00 +0.000 OA BRANCH 42 43 ATOM 43 C LIG 1 2.951 -2.476 -2.728 0.00 0.00 +0.000 C BRANCH 43 44 ATOM 44 C LIG 1 3.430 -3.874 -3.138 0.00 0.00 +0.000 C BRANCH 44 45 ATOM 45 O LIG 1 4.843 -3.938 -3.178 0.00 0.00 +0.000 OA BRANCH 45 46 ATOM 46 C LIG 1 5.407 -4.113 -1.886 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 6.265 -2.897 -1.525 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 N LIG 1 7.330 -2.684 -2.507 0.00 0.00 +0.000 N ATOM 49 H LIG 1 7.488 -3.387 -3.265 0.00 0.00 +0.000 HD ATOM 50 C LIG 1 8.134 -1.497 -2.484 0.00 0.00 +0.000 C ATOM 51 O LIG 1 7.946 -0.626 -1.590 0.00 0.00 +0.000 OA BRANCH 50 52 ATOM 52 C LIG 1 9.146 -1.246 -3.571 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 10.537 -0.892 -3.021 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 10.567 0.475 -2.380 0.00 0.00 +0.000 C ATOM 55 C LIG 1 10.226 1.724 -3.084 0.00 0.00 +0.000 C ATOM 56 C LIG 1 10.348 2.731 -2.228 0.00 0.00 +0.000 C ATOM 57 C LIG 1 10.780 2.133 -0.976 0.00 0.00 +0.000 C ATOM 58 C LIG 1 11.044 2.760 0.172 0.00 0.00 +0.000 C ATOM 59 C LIG 1 11.490 1.946 1.319 0.00 0.00 +0.000 A ATOM 60 N LIG 1 11.636 0.605 1.251 0.00 0.00 +0.000 N ATOM 61 B LIG 1 11.357 -0.234 -0.019 0.00 0.00 +0.000 B ATOM 62 F LIG 1 10.308 -1.206 0.257 0.00 0.00 +0.000 F ATOM 63 F LIG 1 12.575 -0.921 -0.423 0.00 0.00 +0.000 F ATOM 64 C LIG 1 12.063 0.196 2.467 0.00 0.00 +0.000 A ATOM 65 C LIG 1 12.380 -1.222 2.833 0.00 0.00 +0.000 C ATOM 66 C LIG 1 12.195 1.283 3.317 0.00 0.00 +0.000 A ATOM 67 C LIG 1 11.833 2.399 2.580 0.00 0.00 +0.000 A ATOM 68 C LIG 1 11.789 3.809 3.072 0.00 0.00 +0.000 C ATOM 69 N LIG 1 10.900 0.724 -1.148 0.00 0.00 +1.000 N ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 17