REMARK Name = BDB055617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.676 -0.118 -0.771 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.089 -1.326 -0.373 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.353 -1.307 -0.085 0.00 0.00 +0.176 C ATOM 4 C LIG 1 2.147 -1.354 -1.405 0.00 0.00 +0.116 C ATOM 5 N LIG 1 1.674 -2.386 -2.358 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 0.624 -3.272 -1.806 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.128 -3.978 -3.063 0.00 0.00 +0.022 C ATOM 8 C LIG 1 0.276 -2.947 -4.177 0.00 0.00 +0.017 C ATOM 9 C LIG 1 1.111 -1.817 -3.584 0.00 0.00 +0.085 C ATOM 10 C LIG 1 -0.532 -2.559 -1.033 0.00 0.00 +0.127 C ATOM 11 O LIG 1 0.004 0.875 -1.042 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.731 -0.210 0.949 0.00 0.00 +0.235 C ATOM 13 N LIG 1 3.014 0.296 0.875 0.00 0.00 -0.307 N ATOM 14 H LIG 1 3.534 0.193 0.014 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 0.967 0.116 1.861 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.429 1.390 1.744 0.00 0.00 +0.104 C ATOM 17 C LIG 1 4.937 1.421 1.909 0.00 0.00 -0.017 A ATOM 18 C LIG 1 5.626 2.639 2.051 0.00 0.00 +0.022 A ATOM 19 C LIG 1 7.019 2.656 2.208 0.00 0.00 +0.012 A ATOM 20 C LIG 1 7.735 1.460 2.253 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.062 0.246 2.155 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.891 3.933 2.073 0.00 0.00 +0.164 C ATOM 23 O LIG 1 5.496 4.993 2.206 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 3.385 3.890 2.001 0.00 0.00 +0.082 C ATOM 25 C LIG 1 5.676 0.225 1.992 0.00 0.00 +0.006 A ATOM 26 C LIG 1 2.910 2.713 1.169 0.00 0.00 +0.035 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.226 -0.048 -0.651 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -2.822 1.084 -1.525 0.00 0.00 +0.018 C ATOM 29 C LIG 1 -2.600 0.810 -3.032 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -3.857 0.375 -3.791 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.741 -0.535 -2.951 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.196 0.137 -1.655 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.317 1.318 -1.242 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 35 ATOM 34 C LIG 1 -2.672 -0.817 1.669 0.00 0.00 +0.230 C ATOM 35 N LIG 1 -2.463 0.205 0.765 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.102 1.063 1.176 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -2.914 -1.974 1.331 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -2.506 -0.368 3.141 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -3.048 -1.405 4.120 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 40 C LIG 1 -4.495 1.076 3.296 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -3.038 1.005 3.346 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -2.726 1.332 4.261 0.00 0.00 +0.122 HD ENDBRANCH 38 41 ENDBRANCH 34 38 ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 7