REMARK Name = BDB052726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.634 -1.661 -1.841 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.277 -1.563 -1.685 0.00 0.00 +0.079 A ATOM 3 C LIG 1 0.248 -1.149 -0.352 0.00 0.00 +0.102 A ATOM 4 C LIG 1 -1.116 -0.993 -0.005 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.005 -1.276 -1.069 0.00 0.00 +0.077 A ATOM 6 N LIG 1 1.369 -0.986 0.328 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 -1.207 -1.786 -2.582 0.00 0.00 -0.079 S ATOM 8 N LIG 1 2.285 -1.334 -0.647 0.00 0.00 -0.262 N ATOM 9 H LIG 1 3.272 -1.341 -0.411 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.555 -2.186 -3.348 0.00 0.00 +0.249 C ATOM 11 N LIG 1 2.221 -2.082 -3.024 0.00 0.00 -0.266 N ATOM 12 H LIG 1 1.605 -2.484 -3.726 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 3.914 -2.868 -4.304 0.00 0.00 -0.270 OA BRANCH 10 17 ATOM 14 C LIG 1 6.554 -0.065 -1.106 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.487 0.614 -1.724 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.510 -0.061 -2.463 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.581 -1.447 -2.590 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.651 -2.145 -2.034 0.00 0.00 +0.015 A ATOM 19 C LIG 1 6.623 -1.454 -1.299 0.00 0.00 +0.024 A BRANCH 14 24 ATOM 20 C LIG 1 9.183 1.058 2.898 0.00 0.00 +0.105 C ATOM 21 N LIG 1 9.317 1.835 1.668 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 8.036 2.461 1.275 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.961 1.496 0.716 0.00 0.00 +0.120 C ATOM 24 N LIG 1 7.510 0.660 -0.381 0.00 0.00 -0.327 N ATOM 25 C LIG 1 8.781 -0.006 -0.025 0.00 0.00 +0.120 C ATOM 26 C LIG 1 9.803 1.007 0.543 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -3.467 -1.217 -1.092 0.00 0.00 +0.251 C ATOM 28 N LIG 1 -4.052 -0.647 0.019 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -3.486 -0.223 0.738 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -4.157 -1.625 -2.024 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.499 -0.475 0.133 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -5.837 -0.388 1.616 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -5.957 0.831 2.301 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.228 0.856 3.671 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.372 -0.335 4.379 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.245 -1.554 3.719 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.976 -1.581 2.349 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.986 0.713 -0.760 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 N LIG 1 -7.423 1.020 -0.689 0.00 0.00 -0.300 NA ATOM 40 C LIG 1 -8.271 -0.069 -1.179 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -9.617 0.609 -1.390 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -9.297 2.087 -1.584 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -7.781 2.176 -1.513 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 8